Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:17:25 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 21 12 4 372 171 38 Max 22 13 5 375 181 41 Sum 769 467 173 13451 6339 1433 Message from routine sym_rho_init: likely internal error: no G-vectors found bravais-lattice index = 14 lattice parameter (alat) = 5.2281 a.u. unit-cell volume = 110.0059 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 14.00 number of Kohn-Sham states= 22 kinetic-energy cutoff = 56.0000 Ry charge density cutoff = 374.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.228125 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.333333 celldm(5)= -0.333333 celldm(6)= -0.333333 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.333333 0.942809 0.000000 ) a(3) = ( -0.333333 -0.471405 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.353553 0.612372 ) b(2) = ( 0.000000 1.060660 0.612372 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for W read from file: /users/gautes/Pseudo/W.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 434a31466ac5fb6822520d5f43d3a35f Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential W 14.00 183.84000 W( 1.00) 4 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 1 1 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 366 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0007513 k( 2) = ( 0.0000000 0.0000000 0.1113404), wk = 0.0015026 k( 3) = ( 0.0000000 0.0000000 0.2226809), wk = 0.0015026 k( 4) = ( 0.0000000 0.0000000 0.3340213), wk = 0.0015026 k( 5) = ( 0.0000000 0.0000000 0.4453618), wk = 0.0015026 k( 6) = ( 0.0000000 0.0000000 0.5567022), wk = 0.0015026 k( 7) = ( 0.0000000 0.0964237 0.0556702), wk = 0.0030053 k( 8) = ( 0.0000000 0.0964237 0.1670107), wk = 0.0030053 k( 9) = ( 0.0000000 0.0964237 0.2783511), wk = 0.0030053 k( 10) = ( 0.0000000 0.0964237 0.3896915), wk = 0.0030053 k( 11) = ( 0.0000000 0.0964237 0.5010320), wk = 0.0030053 k( 12) = ( 0.0000000 0.0964237 0.6123724), wk = 0.0015026 k( 13) = ( 0.0000000 0.1928473 0.1113404), wk = 0.0030053 k( 14) = ( 0.0000000 0.1928473 0.2226809), wk = 0.0030053 k( 15) = ( 0.0000000 0.1928473 0.3340213), wk = 0.0030053 k( 16) = ( 0.0000000 0.1928473 0.4453618), wk = 0.0030053 k( 17) = ( 0.0000000 0.1928473 0.5567022), wk = 0.0030053 k( 18) = ( 0.0000000 0.1928473 -0.0000000), wk = 0.0015026 k( 19) = ( 0.0000000 0.2892710 0.1670107), wk = 0.0030053 k( 20) = ( 0.0000000 0.2892710 0.2783511), wk = 0.0030053 k( 21) = ( 0.0000000 0.2892710 0.3896915), wk = 0.0030053 k( 22) = ( 0.0000000 0.2892710 0.5010320), wk = 0.0030053 k( 23) = ( 0.0000000 0.2892710 0.6123724), wk = 0.0015026 k( 24) = ( 0.0000000 0.2892710 -0.0556702), wk = 0.0030053 k( 25) = ( 0.0000000 0.3856946 0.2226809), wk = 0.0030053 k( 26) = ( 0.0000000 0.3856946 0.3340213), wk = 0.0030053 k( 27) = ( 0.0000000 0.3856946 0.4453618), wk = 0.0030053 k( 28) = ( 0.0000000 0.3856946 0.5567022), wk = 0.0030053 k( 29) = ( 0.0000000 0.3856946 -0.1113404), wk = 0.0030053 k( 30) = ( 0.0000000 0.3856946 -0.0000000), wk = 0.0015026 k( 31) = ( 0.0000000 0.4821183 0.2783511), wk = 0.0030053 k( 32) = ( 0.0000000 0.4821183 0.3896915), wk = 0.0030053 k( 33) = ( 0.0000000 0.4821183 0.5010320), wk = 0.0030053 k( 34) = ( 0.0000000 0.4821183 0.6123724), wk = 0.0015026 k( 35) = ( 0.0000000 0.4821183 -0.1670107), wk = 0.0030053 k( 36) = ( 0.0000000 0.4821183 -0.0556702), wk = 0.0030053 k( 37) = ( 0.0909091 0.0321412 0.0556702), wk = 0.0030053 k( 38) = ( 0.0909091 0.0321412 0.1670107), wk = 0.0030053 k( 39) = ( 0.0909091 0.0321412 0.2783511), wk = 0.0030053 k( 40) = ( 0.0909091 0.0321412 0.3896915), wk = 0.0030053 k( 41) = ( 0.0909091 0.0321412 0.5010320), wk = 0.0030053 k( 42) = ( 0.0909091 0.0321412 0.6123724), wk = 0.0015026 k( 43) = ( 0.0909091 0.1285649 0.1113404), wk = 0.0030053 k( 44) = ( 0.0909091 0.1285649 0.2226809), wk = 0.0030053 k( 45) = ( 0.0909091 0.1285649 0.3340213), wk = 0.0030053 k( 46) = ( 0.0909091 0.1285649 0.4453618), wk = 0.0030053 k( 47) = ( 0.0909091 0.1285649 0.5567022), wk = 0.0030053 k( 48) = ( 0.0909091 0.1285649 -0.0000000), wk = 0.0015026 k( 49) = ( 0.0909091 0.2249885 0.1670107), wk = 0.0030053 k( 50) = ( 0.0909091 0.2249885 0.2783511), wk = 0.0030053 k( 51) = ( 0.0909091 0.2249885 0.3896915), wk = 0.0030053 k( 52) = ( 0.0909091 0.2249885 0.5010320), wk = 0.0030053 k( 53) = ( 0.0909091 0.2249885 0.6123724), wk = 0.0015026 k( 54) = ( 0.0909091 0.2249885 -0.0556702), wk = 0.0030053 k( 55) = ( 0.0909091 0.3214122 0.2226809), wk = 0.0030053 k( 56) = ( 0.0909091 0.3214122 0.3340213), wk = 0.0030053 k( 57) = ( 0.0909091 0.3214122 0.4453618), wk = 0.0030053 k( 58) = ( 0.0909091 0.3214122 0.5567022), wk = 0.0030053 k( 59) = ( 0.0909091 0.3214122 -0.1113404), wk = 0.0030053 k( 60) = ( 0.0909091 0.3214122 -0.0000000), wk = 0.0015026 k( 61) = ( 0.0909091 0.4178358 0.2783511), wk = 0.0030053 k( 62) = ( 0.0909091 0.4178358 0.3896915), wk = 0.0030053 k( 63) = ( 0.0909091 0.4178358 0.5010320), wk = 0.0030053 k( 64) = ( 0.0909091 0.4178358 0.6123724), wk = 0.0015026 k( 65) = ( 0.0909091 0.4178358 -0.1670107), wk = 0.0030053 k( 66) = ( 0.0909091 0.4178358 -0.0556702), wk = 0.0030053 k( 67) = ( 0.0909091 0.5142595 0.3340213), wk = 0.0030053 k( 68) = ( 0.0909091 0.5142595 0.4453618), wk = 0.0030053 k( 69) = ( 0.0909091 0.5142595 0.5567022), wk = 0.0030053 k( 70) = ( 0.0909091 0.5142595 -0.2226809), wk = 0.0030053 k( 71) = ( 0.0909091 0.5142595 -0.1113404), wk = 0.0030053 k( 72) = ( 0.0909091 0.5142595 -0.0000000), wk = 0.0015026 k( 73) = ( 0.0909091 -0.4499770 -0.2226809), wk = 0.0030053 k( 74) = ( 0.0909091 -0.4499770 -0.1113404), wk = 0.0030053 k( 75) = ( 0.0909091 -0.4499770 0.0000000), wk = 0.0015026 k( 76) = ( 0.0909091 -0.4499770 0.3340213), wk = 0.0030053 k( 77) = ( 0.0909091 -0.4499770 -0.7793831), wk = 0.0030053 k( 78) = ( 0.0909091 -0.4499770 -0.6680427), wk = 0.0030053 k( 79) = ( 0.0909091 -0.3535534 -0.1670107), wk = 0.0030053 k( 80) = ( 0.0909091 -0.3535534 -0.0556702), wk = 0.0030053 k( 81) = ( 0.0909091 -0.3535534 0.2783511), wk = 0.0030053 k( 82) = ( 0.0909091 -0.3535534 0.3896915), wk = 0.0030053 k( 83) = ( 0.0909091 -0.3535534 -0.7237129), wk = 0.0030053 k( 84) = ( 0.0909091 -0.3535534 -0.6123724), wk = 0.0015026 k( 85) = ( 0.0909091 -0.2571297 -0.1113404), wk = 0.0030053 k( 86) = ( 0.0909091 -0.2571297 0.0000000), wk = 0.0015026 k( 87) = ( 0.0909091 -0.2571297 0.2226809), wk = 0.0030053 k( 88) = ( 0.0909091 -0.2571297 0.3340213), wk = 0.0030053 k( 89) = ( 0.0909091 -0.2571297 0.4453618), wk = 0.0030053 k( 90) = ( 0.0909091 -0.2571297 -0.6680427), wk = 0.0030053 k( 91) = ( 0.0909091 -0.1607061 -0.0556702), wk = 0.0030053 k( 92) = ( 0.0909091 -0.1607061 0.1670107), wk = 0.0030053 k( 93) = ( 0.0909091 -0.1607061 0.2783511), wk = 0.0030053 k( 94) = ( 0.0909091 -0.1607061 0.3896915), wk = 0.0030053 k( 95) = ( 0.0909091 -0.1607061 0.5010320), wk = 0.0030053 k( 96) = ( 0.0909091 -0.1607061 -0.6123724), wk = 0.0015026 k( 97) = ( 0.0909091 -0.0642824 -0.0000000), wk = 0.0015026 k( 98) = ( 0.0909091 -0.0642824 0.1113404), wk = 0.0030053 k( 99) = ( 0.0909091 -0.0642824 0.2226809), wk = 0.0030053 k( 100) = ( 0.0909091 -0.0642824 0.3340213), wk = 0.0030053 k( 101) = ( 0.0909091 -0.0642824 0.4453618), wk = 0.0030053 k( 102) = ( 0.0909091 -0.0642824 0.5567022), wk = 0.0030053 k( 103) = ( 0.1818182 0.0642824 0.1113404), wk = 0.0030053 k( 104) = ( 0.1818182 0.0642824 0.2226809), wk = 0.0030053 k( 105) = ( 0.1818182 0.0642824 0.3340213), wk = 0.0030053 k( 106) = ( 0.1818182 0.0642824 0.4453618), wk = 0.0030053 k( 107) = ( 0.1818182 0.0642824 0.5567022), wk = 0.0030053 k( 108) = ( 0.1818182 0.0642824 -0.0000000), wk = 0.0015026 k( 109) = ( 0.1818182 0.1607061 0.1670107), wk = 0.0030053 k( 110) = ( 0.1818182 0.1607061 0.2783511), wk = 0.0030053 k( 111) = ( 0.1818182 0.1607061 0.3896915), wk = 0.0030053 k( 112) = ( 0.1818182 0.1607061 0.5010320), wk = 0.0030053 k( 113) = ( 0.1818182 0.1607061 0.6123724), wk = 0.0015026 k( 114) = ( 0.1818182 0.1607061 -0.0556702), wk = 0.0030053 k( 115) = ( 0.1818182 0.2571297 0.2226809), wk = 0.0030053 k( 116) = ( 0.1818182 0.2571297 0.3340213), wk = 0.0030053 k( 117) = ( 0.1818182 0.2571297 0.4453618), wk = 0.0030053 k( 118) = ( 0.1818182 0.2571297 0.5567022), wk = 0.0030053 k( 119) = ( 0.1818182 0.2571297 -0.1113404), wk = 0.0030053 k( 120) = ( 0.1818182 0.2571297 -0.0000000), wk = 0.0015026 k( 121) = ( 0.1818182 0.3535534 0.2783511), wk = 0.0030053 k( 122) = ( 0.1818182 0.3535534 0.3896915), wk = 0.0030053 k( 123) = ( 0.1818182 0.3535534 0.5010320), wk = 0.0030053 k( 124) = ( 0.1818182 0.3535534 0.6123724), wk = 0.0015026 k( 125) = ( 0.1818182 0.3535534 -0.1670107), wk = 0.0030053 k( 126) = ( 0.1818182 0.3535534 -0.0556702), wk = 0.0030053 k( 127) = ( 0.1818182 0.4499770 0.3340213), wk = 0.0030053 k( 128) = ( 0.1818182 0.4499770 0.4453618), wk = 0.0030053 k( 129) = ( 0.1818182 0.4499770 0.5567022), wk = 0.0030053 k( 130) = ( 0.1818182 0.4499770 -0.2226809), wk = 0.0030053 k( 131) = ( 0.1818182 0.4499770 -0.1113404), wk = 0.0030053 k( 132) = ( 0.1818182 0.4499770 -0.0000000), wk = 0.0015026 k( 133) = ( 0.1818182 0.5464007 0.3896915), wk = 0.0030053 k( 134) = ( 0.1818182 0.5464007 0.5010320), wk = 0.0030053 k( 135) = ( 0.1818182 0.5464007 0.6123724), wk = 0.0015026 k( 136) = ( 0.1818182 0.5464007 0.9463938), wk = 0.0030053 k( 137) = ( 0.1818182 0.5464007 -0.1670107), wk = 0.0030053 k( 138) = ( 0.1818182 0.5464007 -0.0556702), wk = 0.0030053 k( 139) = ( 0.1818182 -0.4178358 -0.1670107), wk = 0.0030053 k( 140) = ( 0.1818182 -0.4178358 -0.0556702), wk = 0.0030053 k( 141) = ( 0.1818182 -0.4178358 0.2783511), wk = 0.0030053 k( 142) = ( 0.1818182 -0.4178358 0.3896915), wk = 0.0030053 k( 143) = ( 0.1818182 -0.4178358 -0.7237129), wk = 0.0030053 k( 144) = ( 0.1818182 -0.4178358 -0.6123724), wk = 0.0015026 k( 145) = ( 0.1818182 -0.3214122 -0.1113404), wk = 0.0030053 k( 146) = ( 0.1818182 -0.3214122 0.0000000), wk = 0.0015026 k( 147) = ( 0.1818182 -0.3214122 0.2226809), wk = 0.0030053 k( 148) = ( 0.1818182 -0.3214122 0.3340213), wk = 0.0030053 k( 149) = ( 0.1818182 -0.3214122 0.4453618), wk = 0.0030053 k( 150) = ( 0.1818182 -0.3214122 -0.6680427), wk = 0.0030053 k( 151) = ( 0.1818182 -0.2249885 -0.0556702), wk = 0.0030053 k( 152) = ( 0.1818182 -0.2249885 0.1670107), wk = 0.0030053 k( 153) = ( 0.1818182 -0.2249885 0.2783511), wk = 0.0030053 k( 154) = ( 0.1818182 -0.2249885 0.3896915), wk = 0.0030053 k( 155) = ( 0.1818182 -0.2249885 0.5010320), wk = 0.0030053 k( 156) = ( 0.1818182 -0.2249885 -0.6123724), wk = 0.0015026 k( 157) = ( 0.1818182 -0.1285649 0.0000000), wk = 0.0015026 k( 158) = ( 0.1818182 -0.1285649 0.1113404), wk = 0.0030053 k( 159) = ( 0.1818182 -0.1285649 0.2226809), wk = 0.0030053 k( 160) = ( 0.1818182 -0.1285649 0.3340213), wk = 0.0030053 k( 161) = ( 0.1818182 -0.1285649 0.4453618), wk = 0.0030053 k( 162) = ( 0.1818182 -0.1285649 0.5567022), wk = 0.0030053 k( 163) = ( 0.1818182 -0.0321412 0.0556702), wk = 0.0030053 k( 164) = ( 0.1818182 -0.0321412 0.1670107), wk = 0.0030053 k( 165) = ( 0.1818182 -0.0321412 0.2783511), wk = 0.0030053 k( 166) = ( 0.1818182 -0.0321412 0.3896915), wk = 0.0030053 k( 167) = ( 0.1818182 -0.0321412 0.5010320), wk = 0.0030053 k( 168) = ( 0.1818182 -0.0321412 0.6123724), wk = 0.0015026 k( 169) = ( 0.2727273 0.0964237 0.1670107), wk = 0.0030053 k( 170) = ( 0.2727273 0.0964237 0.2783511), wk = 0.0030053 k( 171) = ( 0.2727273 0.0964237 0.3896915), wk = 0.0030053 k( 172) = ( 0.2727273 0.0964237 0.5010320), wk = 0.0030053 k( 173) = ( 0.2727273 0.0964237 0.6123724), wk = 0.0015026 k( 174) = ( 0.2727273 0.0964237 -0.0556702), wk = 0.0030053 k( 175) = ( 0.2727273 0.1928473 0.2226809), wk = 0.0030053 k( 176) = ( 0.2727273 0.1928473 0.3340213), wk = 0.0030053 k( 177) = ( 0.2727273 0.1928473 0.4453618), wk = 0.0030053 k( 178) = ( 0.2727273 0.1928473 0.5567022), wk = 0.0030053 k( 179) = ( 0.2727273 0.1928473 -0.1113404), wk = 0.0030053 k( 180) = ( 0.2727273 0.1928473 -0.0000000), wk = 0.0015026 k( 181) = ( 0.2727273 0.2892710 0.2783511), wk = 0.0030053 k( 182) = ( 0.2727273 0.2892710 0.3896915), wk = 0.0030053 k( 183) = ( 0.2727273 0.2892710 0.5010320), wk = 0.0030053 k( 184) = ( 0.2727273 0.2892710 0.6123724), wk = 0.0015026 k( 185) = ( 0.2727273 0.2892710 -0.1670107), wk = 0.0030053 k( 186) = ( 0.2727273 0.2892710 -0.0556702), wk = 0.0030053 k( 187) = ( 0.2727273 0.3856946 0.3340213), wk = 0.0030053 k( 188) = ( 0.2727273 0.3856946 0.4453618), wk = 0.0030053 k( 189) = ( 0.2727273 0.3856946 0.5567022), wk = 0.0030053 k( 190) = ( 0.2727273 0.3856946 -0.2226809), wk = 0.0030053 k( 191) = ( 0.2727273 0.3856946 -0.1113404), wk = 0.0030053 k( 192) = ( 0.2727273 0.3856946 -0.0000000), wk = 0.0015026 k( 193) = ( 0.2727273 0.4821183 0.3896915), wk = 0.0030053 k( 194) = ( 0.2727273 0.4821183 0.5010320), wk = 0.0030053 k( 195) = ( 0.2727273 0.4821183 0.6123724), wk = 0.0015026 k( 196) = ( 0.2727273 0.4821183 0.9463938), wk = 0.0030053 k( 197) = ( 0.2727273 0.4821183 -0.1670107), wk = 0.0030053 k( 198) = ( 0.2727273 0.4821183 -0.0556702), wk = 0.0030053 k( 199) = ( 0.2727273 0.5785419 0.4453618), wk = 0.0030053 k( 200) = ( 0.2727273 0.5785419 0.5567022), wk = 0.0030053 k( 201) = ( 0.2727273 0.5785419 0.8907235), wk = 0.0030053 k( 202) = ( 0.2727273 0.5785419 1.0020640), wk = 0.0030053 k( 203) = ( 0.2727273 0.5785419 -0.1113404), wk = 0.0030053 k( 204) = ( 0.2727273 0.5785419 -0.0000000), wk = 0.0015026 k( 205) = ( 0.2727273 -0.3856946 -0.1113404), wk = 0.0030053 k( 206) = ( 0.2727273 -0.3856946 0.0000000), wk = 0.0015026 k( 207) = ( 0.2727273 -0.3856946 0.2226809), wk = 0.0030053 k( 208) = ( 0.2727273 -0.3856946 0.3340213), wk = 0.0030053 k( 209) = ( 0.2727273 -0.3856946 0.4453618), wk = 0.0030053 k( 210) = ( 0.2727273 -0.3856946 -0.6680427), wk = 0.0030053 k( 211) = ( 0.2727273 -0.2892710 -0.0556702), wk = 0.0030053 k( 212) = ( 0.2727273 -0.2892710 0.1670107), wk = 0.0030053 k( 213) = ( 0.2727273 -0.2892710 0.2783511), wk = 0.0030053 k( 214) = ( 0.2727273 -0.2892710 0.3896915), wk = 0.0030053 k( 215) = ( 0.2727273 -0.2892710 0.5010320), wk = 0.0030053 k( 216) = ( 0.2727273 -0.2892710 -0.6123724), wk = 0.0015026 k( 217) = ( 0.2727273 -0.1928473 0.0000000), wk = 0.0015026 k( 218) = ( 0.2727273 -0.1928473 0.1113404), wk = 0.0030053 k( 219) = ( 0.2727273 -0.1928473 0.2226809), wk = 0.0030053 k( 220) = ( 0.2727273 -0.1928473 0.3340213), wk = 0.0030053 k( 221) = ( 0.2727273 -0.1928473 0.4453618), wk = 0.0030053 k( 222) = ( 0.2727273 -0.1928473 0.5567022), wk = 0.0030053 k( 223) = ( 0.2727273 -0.0964237 0.0556702), wk = 0.0030053 k( 224) = ( 0.2727273 -0.0964237 0.1670107), wk = 0.0030053 k( 225) = ( 0.2727273 -0.0964237 0.2783511), wk = 0.0030053 k( 226) = ( 0.2727273 -0.0964237 0.3896915), wk = 0.0030053 k( 227) = ( 0.2727273 -0.0964237 0.5010320), wk = 0.0030053 k( 228) = ( 0.2727273 -0.0964237 0.6123724), wk = 0.0015026 k( 229) = ( 0.2727273 -0.0000000 0.1113404), wk = 0.0030053 k( 230) = ( 0.2727273 -0.0000000 0.2226809), wk = 0.0030053 k( 231) = ( 0.2727273 -0.0000000 0.3340213), wk = 0.0030053 k( 232) = ( 0.2727273 -0.0000000 0.4453618), wk = 0.0030053 k( 233) = ( 0.2727273 -0.0000000 0.5567022), wk = 0.0030053 k( 234) = ( 0.2727273 -0.0000000 -0.0000000), wk = 0.0015026 k( 235) = ( 0.3636364 0.1285649 0.2226809), wk = 0.0030053 k( 236) = ( 0.3636364 0.1285649 0.3340213), wk = 0.0030053 k( 237) = ( 0.3636364 0.1285649 0.4453618), wk = 0.0030053 k( 238) = ( 0.3636364 0.1285649 0.5567022), wk = 0.0030053 k( 239) = ( 0.3636364 0.1285649 -0.1113404), wk = 0.0030053 k( 240) = ( 0.3636364 0.1285649 -0.0000000), wk = 0.0015026 k( 241) = ( 0.3636364 0.2249885 0.2783511), wk = 0.0030053 k( 242) = ( 0.3636364 0.2249885 0.3896915), wk = 0.0030053 k( 243) = ( 0.3636364 0.2249885 0.5010320), wk = 0.0030053 k( 244) = ( 0.3636364 0.2249885 0.6123724), wk = 0.0015026 k( 245) = ( 0.3636364 0.2249885 -0.1670107), wk = 0.0030053 k( 246) = ( 0.3636364 0.2249885 -0.0556702), wk = 0.0030053 k( 247) = ( 0.3636364 0.3214122 0.3340213), wk = 0.0030053 k( 248) = ( 0.3636364 0.3214122 0.4453618), wk = 0.0030053 k( 249) = ( 0.3636364 0.3214122 0.5567022), wk = 0.0030053 k( 250) = ( 0.3636364 0.3214122 -0.2226809), wk = 0.0030053 k( 251) = ( 0.3636364 0.3214122 -0.1113404), wk = 0.0030053 k( 252) = ( 0.3636364 0.3214122 -0.0000000), wk = 0.0015026 k( 253) = ( 0.3636364 0.4178358 0.3896915), wk = 0.0030053 k( 254) = ( 0.3636364 0.4178358 0.5010320), wk = 0.0030053 k( 255) = ( 0.3636364 0.4178358 0.6123724), wk = 0.0015026 k( 256) = ( 0.3636364 0.4178358 0.9463938), wk = 0.0030053 k( 257) = ( 0.3636364 0.4178358 -0.1670107), wk = 0.0030053 k( 258) = ( 0.3636364 0.4178358 -0.0556702), wk = 0.0030053 k( 259) = ( 0.3636364 0.5142595 0.4453618), wk = 0.0030053 k( 260) = ( 0.3636364 0.5142595 0.5567022), wk = 0.0030053 k( 261) = ( 0.3636364 0.5142595 0.8907235), wk = 0.0030053 k( 262) = ( 0.3636364 0.5142595 1.0020640), wk = 0.0030053 k( 263) = ( 0.3636364 0.5142595 -0.1113404), wk = 0.0030053 k( 264) = ( 0.3636364 0.5142595 -0.0000000), wk = 0.0015026 k( 265) = ( 0.3636364 0.6106831 0.5010320), wk = 0.0030053 k( 266) = ( 0.3636364 0.6106831 0.6123724), wk = 0.0015026 k( 267) = ( 0.3636364 0.6106831 0.8350533), wk = 0.0030053 k( 268) = ( 0.3636364 0.6106831 0.9463938), wk = 0.0030053 k( 269) = ( 0.3636364 0.6106831 1.0577342), wk = 0.0030053 k( 270) = ( 0.3636364 0.6106831 -0.0556702), wk = 0.0030053 k( 271) = ( 0.3636364 -0.3535534 -0.0556702), wk = 0.0030053 k( 272) = ( 0.3636364 -0.3535534 0.1670107), wk = 0.0030053 k( 273) = ( 0.3636364 -0.3535534 0.2783511), wk = 0.0030053 k( 274) = ( 0.3636364 -0.3535534 0.3896915), wk = 0.0030053 k( 275) = ( 0.3636364 -0.3535534 0.5010320), wk = 0.0030053 k( 276) = ( 0.3636364 -0.3535534 -0.6123724), wk = 0.0015026 k( 277) = ( 0.3636364 -0.2571297 0.0000000), wk = 0.0015026 k( 278) = ( 0.3636364 -0.2571297 0.1113404), wk = 0.0030053 k( 279) = ( 0.3636364 -0.2571297 0.2226809), wk = 0.0030053 k( 280) = ( 0.3636364 -0.2571297 0.3340213), wk = 0.0030053 k( 281) = ( 0.3636364 -0.2571297 0.4453618), wk = 0.0030053 k( 282) = ( 0.3636364 -0.2571297 0.5567022), wk = 0.0030053 k( 283) = ( 0.3636364 -0.1607061 0.0556702), wk = 0.0030053 k( 284) = ( 0.3636364 -0.1607061 0.1670107), wk = 0.0030053 k( 285) = ( 0.3636364 -0.1607061 0.2783511), wk = 0.0030053 k( 286) = ( 0.3636364 -0.1607061 0.3896915), wk = 0.0030053 k( 287) = ( 0.3636364 -0.1607061 0.5010320), wk = 0.0030053 k( 288) = ( 0.3636364 -0.1607061 0.6123724), wk = 0.0015026 k( 289) = ( 0.3636364 -0.0642824 0.1113404), wk = 0.0030053 k( 290) = ( 0.3636364 -0.0642824 0.2226809), wk = 0.0030053 k( 291) = ( 0.3636364 -0.0642824 0.3340213), wk = 0.0030053 k( 292) = ( 0.3636364 -0.0642824 0.4453618), wk = 0.0030053 k( 293) = ( 0.3636364 -0.0642824 0.5567022), wk = 0.0030053 k( 294) = ( 0.3636364 -0.0642824 -0.0000000), wk = 0.0015026 k( 295) = ( 0.3636364 0.0321412 0.1670107), wk = 0.0030053 k( 296) = ( 0.3636364 0.0321412 0.2783511), wk = 0.0030053 k( 297) = ( 0.3636364 0.0321412 0.3896915), wk = 0.0030053 k( 298) = ( 0.3636364 0.0321412 0.5010320), wk = 0.0030053 k( 299) = ( 0.3636364 0.0321412 0.6123724), wk = 0.0015026 k( 300) = ( 0.3636364 0.0321412 -0.0556702), wk = 0.0030053 k( 301) = ( 0.4545455 0.1607061 0.2783511), wk = 0.0030053 k( 302) = ( 0.4545455 0.1607061 0.3896915), wk = 0.0030053 k( 303) = ( 0.4545455 0.1607061 0.5010320), wk = 0.0030053 k( 304) = ( 0.4545455 0.1607061 0.6123724), wk = 0.0015026 k( 305) = ( 0.4545455 0.1607061 -0.1670107), wk = 0.0030053 k( 306) = ( 0.4545455 0.1607061 -0.0556702), wk = 0.0030053 k( 307) = ( 0.4545455 0.2571297 0.3340213), wk = 0.0030053 k( 308) = ( 0.4545455 0.2571297 0.4453618), wk = 0.0030053 k( 309) = ( 0.4545455 0.2571297 0.5567022), wk = 0.0030053 k( 310) = ( 0.4545455 0.2571297 -0.2226809), wk = 0.0030053 k( 311) = ( 0.4545455 0.2571297 -0.1113404), wk = 0.0030053 k( 312) = ( 0.4545455 0.2571297 -0.0000000), wk = 0.0015026 k( 313) = ( 0.4545455 0.3535534 0.3896915), wk = 0.0030053 k( 314) = ( 0.4545455 0.3535534 0.5010320), wk = 0.0030053 k( 315) = ( 0.4545455 0.3535534 0.6123724), wk = 0.0015026 k( 316) = ( 0.4545455 0.3535534 0.9463938), wk = 0.0030053 k( 317) = ( 0.4545455 0.3535534 -0.1670107), wk = 0.0030053 k( 318) = ( 0.4545455 0.3535534 -0.0556702), wk = 0.0030053 k( 319) = ( 0.4545455 0.4499770 0.4453618), wk = 0.0030053 k( 320) = ( 0.4545455 0.4499770 0.5567022), wk = 0.0030053 k( 321) = ( 0.4545455 0.4499770 0.8907235), wk = 0.0030053 k( 322) = ( 0.4545455 0.4499770 1.0020640), wk = 0.0030053 k( 323) = ( 0.4545455 0.4499770 -0.1113404), wk = 0.0030053 k( 324) = ( 0.4545455 0.4499770 -0.0000000), wk = 0.0015026 k( 325) = ( 0.4545455 0.5464007 0.5010320), wk = 0.0030053 k( 326) = ( 0.4545455 0.5464007 0.6123724), wk = 0.0015026 k( 327) = ( 0.4545455 0.5464007 0.8350533), wk = 0.0030053 k( 328) = ( 0.4545455 0.5464007 0.9463938), wk = 0.0030053 k( 329) = ( 0.4545455 0.5464007 1.0577342), wk = 0.0030053 k( 330) = ( 0.4545455 0.5464007 -0.0556702), wk = 0.0030053 k( 331) = ( 0.4545455 0.6428243 0.5567022), wk = 0.0030053 k( 332) = ( 0.4545455 0.6428243 0.7793831), wk = 0.0030053 k( 333) = ( 0.4545455 0.6428243 0.8907235), wk = 0.0030053 k( 334) = ( 0.4545455 0.6428243 1.0020640), wk = 0.0030053 k( 335) = ( 0.4545455 0.6428243 1.1134044), wk = 0.0030053 k( 336) = ( 0.4545455 0.6428243 -0.0000000), wk = 0.0015026 k( 337) = ( 0.4545455 -0.3214122 0.0000000), wk = 0.0015026 k( 338) = ( 0.4545455 -0.3214122 0.1113404), wk = 0.0030053 k( 339) = ( 0.4545455 -0.3214122 0.2226809), wk = 0.0030053 k( 340) = ( 0.4545455 -0.3214122 0.3340213), wk = 0.0030053 k( 341) = ( 0.4545455 -0.3214122 0.4453618), wk = 0.0030053 k( 342) = ( 0.4545455 -0.3214122 0.5567022), wk = 0.0030053 k( 343) = ( 0.4545455 -0.2249885 0.0556702), wk = 0.0030053 k( 344) = ( 0.4545455 -0.2249885 0.1670107), wk = 0.0030053 k( 345) = ( 0.4545455 -0.2249885 0.2783511), wk = 0.0030053 k( 346) = ( 0.4545455 -0.2249885 0.3896915), wk = 0.0030053 k( 347) = ( 0.4545455 -0.2249885 0.5010320), wk = 0.0030053 k( 348) = ( 0.4545455 -0.2249885 0.6123724), wk = 0.0015026 k( 349) = ( 0.4545455 -0.1285649 0.1113404), wk = 0.0030053 k( 350) = ( 0.4545455 -0.1285649 0.2226809), wk = 0.0030053 k( 351) = ( 0.4545455 -0.1285649 0.3340213), wk = 0.0030053 k( 352) = ( 0.4545455 -0.1285649 0.4453618), wk = 0.0030053 k( 353) = ( 0.4545455 -0.1285649 0.5567022), wk = 0.0030053 k( 354) = ( 0.4545455 -0.1285649 -0.0000000), wk = 0.0015026 k( 355) = ( 0.4545455 -0.0321412 0.1670107), wk = 0.0030053 k( 356) = ( 0.4545455 -0.0321412 0.2783511), wk = 0.0030053 k( 357) = ( 0.4545455 -0.0321412 0.3896915), wk = 0.0030053 k( 358) = ( 0.4545455 -0.0321412 0.5010320), wk = 0.0030053 k( 359) = ( 0.4545455 -0.0321412 0.6123724), wk = 0.0015026 k( 360) = ( 0.4545455 -0.0321412 -0.0556702), wk = 0.0030053 k( 361) = ( 0.4545455 0.0642824 0.2226809), wk = 0.0030053 k( 362) = ( 0.4545455 0.0642824 0.3340213), wk = 0.0030053 k( 363) = ( 0.4545455 0.0642824 0.4453618), wk = 0.0030053 k( 364) = ( 0.4545455 0.0642824 0.5567022), wk = 0.0030053 k( 365) = ( 0.4545455 0.0642824 -0.1113404), wk = 0.0030053 k( 366) = ( 0.4545455 0.0642824 -0.0000000), wk = 0.0015026 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0007513 k( 2) = ( 0.0000000 0.0000000 0.0909091), wk = 0.0015026 k( 3) = ( 0.0000000 0.0000000 0.1818182), wk = 0.0015026 k( 4) = ( 0.0000000 0.0000000 0.2727273), wk = 0.0015026 k( 5) = ( 0.0000000 0.0000000 0.3636364), wk = 0.0015026 k( 6) = ( 0.0000000 0.0000000 0.4545455), wk = 0.0015026 k( 7) = ( 0.0000000 0.0909091 0.0000000), wk = 0.0030053 k( 8) = ( 0.0000000 0.0909091 0.0909091), wk = 0.0030053 k( 9) = ( 0.0000000 0.0909091 0.1818182), wk = 0.0030053 k( 10) = ( 0.0000000 0.0909091 0.2727273), wk = 0.0030053 k( 11) = ( 0.0000000 0.0909091 0.3636364), wk = 0.0030053 k( 12) = ( 0.0000000 0.0909091 0.4545455), wk = 0.0015026 k( 13) = ( 0.0000000 0.1818182 0.0000000), wk = 0.0030053 k( 14) = ( 0.0000000 0.1818182 0.0909091), wk = 0.0030053 k( 15) = ( 0.0000000 0.1818182 0.1818182), wk = 0.0030053 k( 16) = ( 0.0000000 0.1818182 0.2727273), wk = 0.0030053 k( 17) = ( 0.0000000 0.1818182 0.3636364), wk = 0.0030053 k( 18) = ( 0.0000000 0.1818182 -0.0909091), wk = 0.0015026 k( 19) = ( 0.0000000 0.2727273 -0.0000000), wk = 0.0030053 k( 20) = ( 0.0000000 0.2727273 0.0909091), wk = 0.0030053 k( 21) = ( 0.0000000 0.2727273 0.1818182), wk = 0.0030053 k( 22) = ( 0.0000000 0.2727273 0.2727273), wk = 0.0030053 k( 23) = ( 0.0000000 0.2727273 0.3636364), wk = 0.0015026 k( 24) = ( 0.0000000 0.2727273 -0.1818182), wk = 0.0030053 k( 25) = ( 0.0000000 0.3636364 0.0000000), wk = 0.0030053 k( 26) = ( 0.0000000 0.3636364 0.0909091), wk = 0.0030053 k( 27) = ( 0.0000000 0.3636364 0.1818182), wk = 0.0030053 k( 28) = ( 0.0000000 0.3636364 0.2727273), wk = 0.0030053 k( 29) = ( 0.0000000 0.3636364 -0.2727273), wk = 0.0030053 k( 30) = ( 0.0000000 0.3636364 -0.1818182), wk = 0.0015026 k( 31) = ( 0.0000000 0.4545455 -0.0000000), wk = 0.0030053 k( 32) = ( 0.0000000 0.4545455 0.0909091), wk = 0.0030053 k( 33) = ( 0.0000000 0.4545455 0.1818182), wk = 0.0030053 k( 34) = ( 0.0000000 0.4545455 0.2727273), wk = 0.0015026 k( 35) = ( 0.0000000 0.4545455 -0.3636364), wk = 0.0030053 k( 36) = ( 0.0000000 0.4545455 -0.2727273), wk = 0.0030053 k( 37) = ( 0.0909091 -0.0000000 0.0000000), wk = 0.0030053 k( 38) = ( 0.0909091 -0.0000000 0.0909091), wk = 0.0030053 k( 39) = ( 0.0909091 -0.0000000 0.1818182), wk = 0.0030053 k( 40) = ( 0.0909091 -0.0000000 0.2727273), wk = 0.0030053 k( 41) = ( 0.0909091 -0.0000000 0.3636364), wk = 0.0030053 k( 42) = ( 0.0909091 -0.0000000 0.4545455), wk = 0.0015026 k( 43) = ( 0.0909091 0.0909091 -0.0000000), wk = 0.0030053 k( 44) = ( 0.0909091 0.0909091 0.0909091), wk = 0.0030053 k( 45) = ( 0.0909091 0.0909091 0.1818182), wk = 0.0030053 k( 46) = ( 0.0909091 0.0909091 0.2727273), wk = 0.0030053 k( 47) = ( 0.0909091 0.0909091 0.3636364), wk = 0.0030053 k( 48) = ( 0.0909091 0.0909091 -0.0909091), wk = 0.0015026 k( 49) = ( 0.0909091 0.1818182 0.0000000), wk = 0.0030053 k( 50) = ( 0.0909091 0.1818182 0.0909091), wk = 0.0030053 k( 51) = ( 0.0909091 0.1818182 0.1818182), wk = 0.0030053 k( 52) = ( 0.0909091 0.1818182 0.2727273), wk = 0.0030053 k( 53) = ( 0.0909091 0.1818182 0.3636364), wk = 0.0015026 k( 54) = ( 0.0909091 0.1818182 -0.1818182), wk = 0.0030053 k( 55) = ( 0.0909091 0.2727273 0.0000000), wk = 0.0030053 k( 56) = ( 0.0909091 0.2727273 0.0909091), wk = 0.0030053 k( 57) = ( 0.0909091 0.2727273 0.1818182), wk = 0.0030053 k( 58) = ( 0.0909091 0.2727273 0.2727273), wk = 0.0030053 k( 59) = ( 0.0909091 0.2727273 -0.2727273), wk = 0.0030053 k( 60) = ( 0.0909091 0.2727273 -0.1818182), wk = 0.0015026 k( 61) = ( 0.0909091 0.3636364 0.0000000), wk = 0.0030053 k( 62) = ( 0.0909091 0.3636364 0.0909091), wk = 0.0030053 k( 63) = ( 0.0909091 0.3636364 0.1818182), wk = 0.0030053 k( 64) = ( 0.0909091 0.3636364 0.2727273), wk = 0.0015026 k( 65) = ( 0.0909091 0.3636364 -0.3636364), wk = 0.0030053 k( 66) = ( 0.0909091 0.3636364 -0.2727273), wk = 0.0030053 k( 67) = ( 0.0909091 0.4545455 -0.0000000), wk = 0.0030053 k( 68) = ( 0.0909091 0.4545455 0.0909091), wk = 0.0030053 k( 69) = ( 0.0909091 0.4545455 0.1818182), wk = 0.0030053 k( 70) = ( 0.0909091 0.4545455 -0.4545455), wk = 0.0030053 k( 71) = ( 0.0909091 0.4545455 -0.3636364), wk = 0.0030053 k( 72) = ( 0.0909091 0.4545455 -0.2727273), wk = 0.0015026 k( 73) = ( 0.0909091 -0.4545455 0.0000000), wk = 0.0030053 k( 74) = ( 0.0909091 -0.4545455 0.0909091), wk = 0.0030053 k( 75) = ( 0.0909091 -0.4545455 0.1818182), wk = 0.0015026 k( 76) = ( 0.0909091 -0.4545455 0.4545455), wk = 0.0030053 k( 77) = ( 0.0909091 -0.4545455 -0.4545455), wk = 0.0030053 k( 78) = ( 0.0909091 -0.4545455 -0.3636364), wk = 0.0030053 k( 79) = ( 0.0909091 -0.3636364 0.0000000), wk = 0.0030053 k( 80) = ( 0.0909091 -0.3636364 0.0909091), wk = 0.0030053 k( 81) = ( 0.0909091 -0.3636364 0.3636364), wk = 0.0030053 k( 82) = ( 0.0909091 -0.3636364 0.4545455), wk = 0.0030053 k( 83) = ( 0.0909091 -0.3636364 -0.4545455), wk = 0.0030053 k( 84) = ( 0.0909091 -0.3636364 -0.3636364), wk = 0.0015026 k( 85) = ( 0.0909091 -0.2727273 0.0000000), wk = 0.0030053 k( 86) = ( 0.0909091 -0.2727273 0.0909091), wk = 0.0015026 k( 87) = ( 0.0909091 -0.2727273 0.2727273), wk = 0.0030053 k( 88) = ( 0.0909091 -0.2727273 0.3636364), wk = 0.0030053 k( 89) = ( 0.0909091 -0.2727273 0.4545455), wk = 0.0030053 k( 90) = ( 0.0909091 -0.2727273 -0.4545455), wk = 0.0030053 k( 91) = ( 0.0909091 -0.1818182 0.0000000), wk = 0.0030053 k( 92) = ( 0.0909091 -0.1818182 0.1818182), wk = 0.0030053 k( 93) = ( 0.0909091 -0.1818182 0.2727273), wk = 0.0030053 k( 94) = ( 0.0909091 -0.1818182 0.3636364), wk = 0.0030053 k( 95) = ( 0.0909091 -0.1818182 0.4545455), wk = 0.0030053 k( 96) = ( 0.0909091 -0.1818182 -0.4545455), wk = 0.0015026 k( 97) = ( 0.0909091 -0.0909091 -0.0000000), wk = 0.0015026 k( 98) = ( 0.0909091 -0.0909091 0.0909091), wk = 0.0030053 k( 99) = ( 0.0909091 -0.0909091 0.1818182), wk = 0.0030053 k( 100) = ( 0.0909091 -0.0909091 0.2727273), wk = 0.0030053 k( 101) = ( 0.0909091 -0.0909091 0.3636364), wk = 0.0030053 k( 102) = ( 0.0909091 -0.0909091 0.4545455), wk = 0.0030053 k( 103) = ( 0.1818182 -0.0000000 0.0000000), wk = 0.0030053 k( 104) = ( 0.1818182 -0.0000000 0.0909091), wk = 0.0030053 k( 105) = ( 0.1818182 -0.0000000 0.1818182), wk = 0.0030053 k( 106) = ( 0.1818182 -0.0000000 0.2727273), wk = 0.0030053 k( 107) = ( 0.1818182 -0.0000000 0.3636364), wk = 0.0030053 k( 108) = ( 0.1818182 -0.0000000 -0.0909091), wk = 0.0015026 k( 109) = ( 0.1818182 0.0909091 -0.0000000), wk = 0.0030053 k( 110) = ( 0.1818182 0.0909091 0.0909091), wk = 0.0030053 k( 111) = ( 0.1818182 0.0909091 0.1818182), wk = 0.0030053 k( 112) = ( 0.1818182 0.0909091 0.2727273), wk = 0.0030053 k( 113) = ( 0.1818182 0.0909091 0.3636364), wk = 0.0015026 k( 114) = ( 0.1818182 0.0909091 -0.1818182), wk = 0.0030053 k( 115) = ( 0.1818182 0.1818182 -0.0000000), wk = 0.0030053 k( 116) = ( 0.1818182 0.1818182 0.0909091), wk = 0.0030053 k( 117) = ( 0.1818182 0.1818182 0.1818182), wk = 0.0030053 k( 118) = ( 0.1818182 0.1818182 0.2727273), wk = 0.0030053 k( 119) = ( 0.1818182 0.1818182 -0.2727273), wk = 0.0030053 k( 120) = ( 0.1818182 0.1818182 -0.1818182), wk = 0.0015026 k( 121) = ( 0.1818182 0.2727273 0.0000000), wk = 0.0030053 k( 122) = ( 0.1818182 0.2727273 0.0909091), wk = 0.0030053 k( 123) = ( 0.1818182 0.2727273 0.1818182), wk = 0.0030053 k( 124) = ( 0.1818182 0.2727273 0.2727273), wk = 0.0015026 k( 125) = ( 0.1818182 0.2727273 -0.3636364), wk = 0.0030053 k( 126) = ( 0.1818182 0.2727273 -0.2727273), wk = 0.0030053 k( 127) = ( 0.1818182 0.3636364 0.0000000), wk = 0.0030053 k( 128) = ( 0.1818182 0.3636364 0.0909091), wk = 0.0030053 k( 129) = ( 0.1818182 0.3636364 0.1818182), wk = 0.0030053 k( 130) = ( 0.1818182 0.3636364 -0.4545455), wk = 0.0030053 k( 131) = ( 0.1818182 0.3636364 -0.3636364), wk = 0.0030053 k( 132) = ( 0.1818182 0.3636364 -0.2727273), wk = 0.0015026 k( 133) = ( 0.1818182 0.4545455 0.0000000), wk = 0.0030053 k( 134) = ( 0.1818182 0.4545455 0.0909091), wk = 0.0030053 k( 135) = ( 0.1818182 0.4545455 0.1818182), wk = 0.0015026 k( 136) = ( 0.1818182 0.4545455 0.4545455), wk = 0.0030053 k( 137) = ( 0.1818182 0.4545455 -0.4545455), wk = 0.0030053 k( 138) = ( 0.1818182 0.4545455 -0.3636364), wk = 0.0030053 k( 139) = ( 0.1818182 -0.4545455 -0.0000000), wk = 0.0030053 k( 140) = ( 0.1818182 -0.4545455 0.0909091), wk = 0.0030053 k( 141) = ( 0.1818182 -0.4545455 0.3636364), wk = 0.0030053 k( 142) = ( 0.1818182 -0.4545455 0.4545455), wk = 0.0030053 k( 143) = ( 0.1818182 -0.4545455 -0.4545455), wk = 0.0030053 k( 144) = ( 0.1818182 -0.4545455 -0.3636364), wk = 0.0015026 k( 145) = ( 0.1818182 -0.3636364 -0.0000000), wk = 0.0030053 k( 146) = ( 0.1818182 -0.3636364 0.0909091), wk = 0.0015026 k( 147) = ( 0.1818182 -0.3636364 0.2727273), wk = 0.0030053 k( 148) = ( 0.1818182 -0.3636364 0.3636364), wk = 0.0030053 k( 149) = ( 0.1818182 -0.3636364 0.4545455), wk = 0.0030053 k( 150) = ( 0.1818182 -0.3636364 -0.4545455), wk = 0.0030053 k( 151) = ( 0.1818182 -0.2727273 -0.0000000), wk = 0.0030053 k( 152) = ( 0.1818182 -0.2727273 0.1818182), wk = 0.0030053 k( 153) = ( 0.1818182 -0.2727273 0.2727273), wk = 0.0030053 k( 154) = ( 0.1818182 -0.2727273 0.3636364), wk = 0.0030053 k( 155) = ( 0.1818182 -0.2727273 0.4545455), wk = 0.0030053 k( 156) = ( 0.1818182 -0.2727273 -0.4545455), wk = 0.0015026 k( 157) = ( 0.1818182 -0.1818182 -0.0000000), wk = 0.0015026 k( 158) = ( 0.1818182 -0.1818182 0.0909091), wk = 0.0030053 k( 159) = ( 0.1818182 -0.1818182 0.1818182), wk = 0.0030053 k( 160) = ( 0.1818182 -0.1818182 0.2727273), wk = 0.0030053 k( 161) = ( 0.1818182 -0.1818182 0.3636364), wk = 0.0030053 k( 162) = ( 0.1818182 -0.1818182 0.4545455), wk = 0.0030053 k( 163) = ( 0.1818182 -0.0909091 0.0000000), wk = 0.0030053 k( 164) = ( 0.1818182 -0.0909091 0.0909091), wk = 0.0030053 k( 165) = ( 0.1818182 -0.0909091 0.1818182), wk = 0.0030053 k( 166) = ( 0.1818182 -0.0909091 0.2727273), wk = 0.0030053 k( 167) = ( 0.1818182 -0.0909091 0.3636364), wk = 0.0030053 k( 168) = ( 0.1818182 -0.0909091 0.4545455), wk = 0.0015026 k( 169) = ( 0.2727273 -0.0000000 0.0000000), wk = 0.0030053 k( 170) = ( 0.2727273 -0.0000000 0.0909091), wk = 0.0030053 k( 171) = ( 0.2727273 -0.0000000 0.1818182), wk = 0.0030053 k( 172) = ( 0.2727273 -0.0000000 0.2727273), wk = 0.0030053 k( 173) = ( 0.2727273 -0.0000000 0.3636364), wk = 0.0015026 k( 174) = ( 0.2727273 -0.0000000 -0.1818182), wk = 0.0030053 k( 175) = ( 0.2727273 0.0909091 -0.0000000), wk = 0.0030053 k( 176) = ( 0.2727273 0.0909091 0.0909091), wk = 0.0030053 k( 177) = ( 0.2727273 0.0909091 0.1818182), wk = 0.0030053 k( 178) = ( 0.2727273 0.0909091 0.2727273), wk = 0.0030053 k( 179) = ( 0.2727273 0.0909091 -0.2727273), wk = 0.0030053 k( 180) = ( 0.2727273 0.0909091 -0.1818182), wk = 0.0015026 k( 181) = ( 0.2727273 0.1818182 0.0000000), wk = 0.0030053 k( 182) = ( 0.2727273 0.1818182 0.0909091), wk = 0.0030053 k( 183) = ( 0.2727273 0.1818182 0.1818182), wk = 0.0030053 k( 184) = ( 0.2727273 0.1818182 0.2727273), wk = 0.0015026 k( 185) = ( 0.2727273 0.1818182 -0.3636364), wk = 0.0030053 k( 186) = ( 0.2727273 0.1818182 -0.2727273), wk = 0.0030053 k( 187) = ( 0.2727273 0.2727273 0.0000000), wk = 0.0030053 k( 188) = ( 0.2727273 0.2727273 0.0909091), wk = 0.0030053 k( 189) = ( 0.2727273 0.2727273 0.1818182), wk = 0.0030053 k( 190) = ( 0.2727273 0.2727273 -0.4545455), wk = 0.0030053 k( 191) = ( 0.2727273 0.2727273 -0.3636364), wk = 0.0030053 k( 192) = ( 0.2727273 0.2727273 -0.2727273), wk = 0.0015026 k( 193) = ( 0.2727273 0.3636364 0.0000000), wk = 0.0030053 k( 194) = ( 0.2727273 0.3636364 0.0909091), wk = 0.0030053 k( 195) = ( 0.2727273 0.3636364 0.1818182), wk = 0.0015026 k( 196) = ( 0.2727273 0.3636364 0.4545455), wk = 0.0030053 k( 197) = ( 0.2727273 0.3636364 -0.4545455), wk = 0.0030053 k( 198) = ( 0.2727273 0.3636364 -0.3636364), wk = 0.0030053 k( 199) = ( 0.2727273 0.4545455 0.0000000), wk = 0.0030053 k( 200) = ( 0.2727273 0.4545455 0.0909091), wk = 0.0030053 k( 201) = ( 0.2727273 0.4545455 0.3636364), wk = 0.0030053 k( 202) = ( 0.2727273 0.4545455 0.4545455), wk = 0.0030053 k( 203) = ( 0.2727273 0.4545455 -0.4545455), wk = 0.0030053 k( 204) = ( 0.2727273 0.4545455 -0.3636364), wk = 0.0015026 k( 205) = ( 0.2727273 -0.4545455 -0.0000000), wk = 0.0030053 k( 206) = ( 0.2727273 -0.4545455 0.0909091), wk = 0.0015026 k( 207) = ( 0.2727273 -0.4545455 0.2727273), wk = 0.0030053 k( 208) = ( 0.2727273 -0.4545455 0.3636364), wk = 0.0030053 k( 209) = ( 0.2727273 -0.4545455 0.4545455), wk = 0.0030053 k( 210) = ( 0.2727273 -0.4545455 -0.4545455), wk = 0.0030053 k( 211) = ( 0.2727273 -0.3636364 0.0000000), wk = 0.0030053 k( 212) = ( 0.2727273 -0.3636364 0.1818182), wk = 0.0030053 k( 213) = ( 0.2727273 -0.3636364 0.2727273), wk = 0.0030053 k( 214) = ( 0.2727273 -0.3636364 0.3636364), wk = 0.0030053 k( 215) = ( 0.2727273 -0.3636364 0.4545455), wk = 0.0030053 k( 216) = ( 0.2727273 -0.3636364 -0.4545455), wk = 0.0015026 k( 217) = ( 0.2727273 -0.2727273 0.0000000), wk = 0.0015026 k( 218) = ( 0.2727273 -0.2727273 0.0909091), wk = 0.0030053 k( 219) = ( 0.2727273 -0.2727273 0.1818182), wk = 0.0030053 k( 220) = ( 0.2727273 -0.2727273 0.2727273), wk = 0.0030053 k( 221) = ( 0.2727273 -0.2727273 0.3636364), wk = 0.0030053 k( 222) = ( 0.2727273 -0.2727273 0.4545455), wk = 0.0030053 k( 223) = ( 0.2727273 -0.1818182 0.0000000), wk = 0.0030053 k( 224) = ( 0.2727273 -0.1818182 0.0909091), wk = 0.0030053 k( 225) = ( 0.2727273 -0.1818182 0.1818182), wk = 0.0030053 k( 226) = ( 0.2727273 -0.1818182 0.2727273), wk = 0.0030053 k( 227) = ( 0.2727273 -0.1818182 0.3636364), wk = 0.0030053 k( 228) = ( 0.2727273 -0.1818182 0.4545455), wk = 0.0015026 k( 229) = ( 0.2727273 -0.0909091 0.0000000), wk = 0.0030053 k( 230) = ( 0.2727273 -0.0909091 0.0909091), wk = 0.0030053 k( 231) = ( 0.2727273 -0.0909091 0.1818182), wk = 0.0030053 k( 232) = ( 0.2727273 -0.0909091 0.2727273), wk = 0.0030053 k( 233) = ( 0.2727273 -0.0909091 0.3636364), wk = 0.0030053 k( 234) = ( 0.2727273 -0.0909091 -0.0909091), wk = 0.0015026 k( 235) = ( 0.3636364 -0.0000000 0.0000000), wk = 0.0030053 k( 236) = ( 0.3636364 -0.0000000 0.0909091), wk = 0.0030053 k( 237) = ( 0.3636364 -0.0000000 0.1818182), wk = 0.0030053 k( 238) = ( 0.3636364 -0.0000000 0.2727273), wk = 0.0030053 k( 239) = ( 0.3636364 -0.0000000 -0.2727273), wk = 0.0030053 k( 240) = ( 0.3636364 -0.0000000 -0.1818182), wk = 0.0015026 k( 241) = ( 0.3636364 0.0909091 0.0000000), wk = 0.0030053 k( 242) = ( 0.3636364 0.0909091 0.0909091), wk = 0.0030053 k( 243) = ( 0.3636364 0.0909091 0.1818182), wk = 0.0030053 k( 244) = ( 0.3636364 0.0909091 0.2727273), wk = 0.0015026 k( 245) = ( 0.3636364 0.0909091 -0.3636364), wk = 0.0030053 k( 246) = ( 0.3636364 0.0909091 -0.2727273), wk = 0.0030053 k( 247) = ( 0.3636364 0.1818182 -0.0000000), wk = 0.0030053 k( 248) = ( 0.3636364 0.1818182 0.0909091), wk = 0.0030053 k( 249) = ( 0.3636364 0.1818182 0.1818182), wk = 0.0030053 k( 250) = ( 0.3636364 0.1818182 -0.4545455), wk = 0.0030053 k( 251) = ( 0.3636364 0.1818182 -0.3636364), wk = 0.0030053 k( 252) = ( 0.3636364 0.1818182 -0.2727273), wk = 0.0015026 k( 253) = ( 0.3636364 0.2727273 0.0000000), wk = 0.0030053 k( 254) = ( 0.3636364 0.2727273 0.0909091), wk = 0.0030053 k( 255) = ( 0.3636364 0.2727273 0.1818182), wk = 0.0015026 k( 256) = ( 0.3636364 0.2727273 0.4545455), wk = 0.0030053 k( 257) = ( 0.3636364 0.2727273 -0.4545455), wk = 0.0030053 k( 258) = ( 0.3636364 0.2727273 -0.3636364), wk = 0.0030053 k( 259) = ( 0.3636364 0.3636364 -0.0000000), wk = 0.0030053 k( 260) = ( 0.3636364 0.3636364 0.0909091), wk = 0.0030053 k( 261) = ( 0.3636364 0.3636364 0.3636364), wk = 0.0030053 k( 262) = ( 0.3636364 0.3636364 0.4545455), wk = 0.0030053 k( 263) = ( 0.3636364 0.3636364 -0.4545455), wk = 0.0030053 k( 264) = ( 0.3636364 0.3636364 -0.3636364), wk = 0.0015026 k( 265) = ( 0.3636364 0.4545455 -0.0000000), wk = 0.0030053 k( 266) = ( 0.3636364 0.4545455 0.0909091), wk = 0.0015026 k( 267) = ( 0.3636364 0.4545455 0.2727273), wk = 0.0030053 k( 268) = ( 0.3636364 0.4545455 0.3636364), wk = 0.0030053 k( 269) = ( 0.3636364 0.4545455 0.4545455), wk = 0.0030053 k( 270) = ( 0.3636364 0.4545455 -0.4545455), wk = 0.0030053 k( 271) = ( 0.3636364 -0.4545455 -0.0000000), wk = 0.0030053 k( 272) = ( 0.3636364 -0.4545455 0.1818182), wk = 0.0030053 k( 273) = ( 0.3636364 -0.4545455 0.2727273), wk = 0.0030053 k( 274) = ( 0.3636364 -0.4545455 0.3636364), wk = 0.0030053 k( 275) = ( 0.3636364 -0.4545455 0.4545455), wk = 0.0030053 k( 276) = ( 0.3636364 -0.4545455 -0.4545455), wk = 0.0015026 k( 277) = ( 0.3636364 -0.3636364 0.0000000), wk = 0.0015026 k( 278) = ( 0.3636364 -0.3636364 0.0909091), wk = 0.0030053 k( 279) = ( 0.3636364 -0.3636364 0.1818182), wk = 0.0030053 k( 280) = ( 0.3636364 -0.3636364 0.2727273), wk = 0.0030053 k( 281) = ( 0.3636364 -0.3636364 0.3636364), wk = 0.0030053 k( 282) = ( 0.3636364 -0.3636364 0.4545455), wk = 0.0030053 k( 283) = ( 0.3636364 -0.2727273 0.0000000), wk = 0.0030053 k( 284) = ( 0.3636364 -0.2727273 0.0909091), wk = 0.0030053 k( 285) = ( 0.3636364 -0.2727273 0.1818182), wk = 0.0030053 k( 286) = ( 0.3636364 -0.2727273 0.2727273), wk = 0.0030053 k( 287) = ( 0.3636364 -0.2727273 0.3636364), wk = 0.0030053 k( 288) = ( 0.3636364 -0.2727273 0.4545455), wk = 0.0015026 k( 289) = ( 0.3636364 -0.1818182 0.0000000), wk = 0.0030053 k( 290) = ( 0.3636364 -0.1818182 0.0909091), wk = 0.0030053 k( 291) = ( 0.3636364 -0.1818182 0.1818182), wk = 0.0030053 k( 292) = ( 0.3636364 -0.1818182 0.2727273), wk = 0.0030053 k( 293) = ( 0.3636364 -0.1818182 0.3636364), wk = 0.0030053 k( 294) = ( 0.3636364 -0.1818182 -0.0909091), wk = 0.0015026 k( 295) = ( 0.3636364 -0.0909091 0.0000000), wk = 0.0030053 k( 296) = ( 0.3636364 -0.0909091 0.0909091), wk = 0.0030053 k( 297) = ( 0.3636364 -0.0909091 0.1818182), wk = 0.0030053 k( 298) = ( 0.3636364 -0.0909091 0.2727273), wk = 0.0030053 k( 299) = ( 0.3636364 -0.0909091 0.3636364), wk = 0.0015026 k( 300) = ( 0.3636364 -0.0909091 -0.1818182), wk = 0.0030053 k( 301) = ( 0.4545455 -0.0000000 0.0000000), wk = 0.0030053 k( 302) = ( 0.4545455 -0.0000000 0.0909091), wk = 0.0030053 k( 303) = ( 0.4545455 -0.0000000 0.1818182), wk = 0.0030053 k( 304) = ( 0.4545455 -0.0000000 0.2727273), wk = 0.0015026 k( 305) = ( 0.4545455 -0.0000000 -0.3636364), wk = 0.0030053 k( 306) = ( 0.4545455 -0.0000000 -0.2727273), wk = 0.0030053 k( 307) = ( 0.4545455 0.0909091 0.0000000), wk = 0.0030053 k( 308) = ( 0.4545455 0.0909091 0.0909091), wk = 0.0030053 k( 309) = ( 0.4545455 0.0909091 0.1818182), wk = 0.0030053 k( 310) = ( 0.4545455 0.0909091 -0.4545455), wk = 0.0030053 k( 311) = ( 0.4545455 0.0909091 -0.3636364), wk = 0.0030053 k( 312) = ( 0.4545455 0.0909091 -0.2727273), wk = 0.0015026 k( 313) = ( 0.4545455 0.1818182 0.0000000), wk = 0.0030053 k( 314) = ( 0.4545455 0.1818182 0.0909091), wk = 0.0030053 k( 315) = ( 0.4545455 0.1818182 0.1818182), wk = 0.0015026 k( 316) = ( 0.4545455 0.1818182 0.4545455), wk = 0.0030053 k( 317) = ( 0.4545455 0.1818182 -0.4545455), wk = 0.0030053 k( 318) = ( 0.4545455 0.1818182 -0.3636364), wk = 0.0030053 k( 319) = ( 0.4545455 0.2727273 0.0000000), wk = 0.0030053 k( 320) = ( 0.4545455 0.2727273 0.0909091), wk = 0.0030053 k( 321) = ( 0.4545455 0.2727273 0.3636364), wk = 0.0030053 k( 322) = ( 0.4545455 0.2727273 0.4545455), wk = 0.0030053 k( 323) = ( 0.4545455 0.2727273 -0.4545455), wk = 0.0030053 k( 324) = ( 0.4545455 0.2727273 -0.3636364), wk = 0.0015026 k( 325) = ( 0.4545455 0.3636364 -0.0000000), wk = 0.0030053 k( 326) = ( 0.4545455 0.3636364 0.0909091), wk = 0.0015026 k( 327) = ( 0.4545455 0.3636364 0.2727273), wk = 0.0030053 k( 328) = ( 0.4545455 0.3636364 0.3636364), wk = 0.0030053 k( 329) = ( 0.4545455 0.3636364 0.4545455), wk = 0.0030053 k( 330) = ( 0.4545455 0.3636364 -0.4545455), wk = 0.0030053 k( 331) = ( 0.4545455 0.4545455 0.0000000), wk = 0.0030053 k( 332) = ( 0.4545455 0.4545455 0.1818182), wk = 0.0030053 k( 333) = ( 0.4545455 0.4545455 0.2727273), wk = 0.0030053 k( 334) = ( 0.4545455 0.4545455 0.3636364), wk = 0.0030053 k( 335) = ( 0.4545455 0.4545455 0.4545455), wk = 0.0030053 k( 336) = ( 0.4545455 0.4545455 -0.4545455), wk = 0.0015026 k( 337) = ( 0.4545455 -0.4545455 -0.0000000), wk = 0.0015026 k( 338) = ( 0.4545455 -0.4545455 0.0909091), wk = 0.0030053 k( 339) = ( 0.4545455 -0.4545455 0.1818182), wk = 0.0030053 k( 340) = ( 0.4545455 -0.4545455 0.2727273), wk = 0.0030053 k( 341) = ( 0.4545455 -0.4545455 0.3636364), wk = 0.0030053 k( 342) = ( 0.4545455 -0.4545455 0.4545455), wk = 0.0030053 k( 343) = ( 0.4545455 -0.3636364 0.0000000), wk = 0.0030053 k( 344) = ( 0.4545455 -0.3636364 0.0909091), wk = 0.0030053 k( 345) = ( 0.4545455 -0.3636364 0.1818182), wk = 0.0030053 k( 346) = ( 0.4545455 -0.3636364 0.2727273), wk = 0.0030053 k( 347) = ( 0.4545455 -0.3636364 0.3636364), wk = 0.0030053 k( 348) = ( 0.4545455 -0.3636364 0.4545455), wk = 0.0015026 k( 349) = ( 0.4545455 -0.2727273 0.0000000), wk = 0.0030053 k( 350) = ( 0.4545455 -0.2727273 0.0909091), wk = 0.0030053 k( 351) = ( 0.4545455 -0.2727273 0.1818182), wk = 0.0030053 k( 352) = ( 0.4545455 -0.2727273 0.2727273), wk = 0.0030053 k( 353) = ( 0.4545455 -0.2727273 0.3636364), wk = 0.0030053 k( 354) = ( 0.4545455 -0.2727273 -0.0909091), wk = 0.0015026 k( 355) = ( 0.4545455 -0.1818182 0.0000000), wk = 0.0030053 k( 356) = ( 0.4545455 -0.1818182 0.0909091), wk = 0.0030053 k( 357) = ( 0.4545455 -0.1818182 0.1818182), wk = 0.0030053 k( 358) = ( 0.4545455 -0.1818182 0.2727273), wk = 0.0030053 k( 359) = ( 0.4545455 -0.1818182 0.3636364), wk = 0.0015026 k( 360) = ( 0.4545455 -0.1818182 -0.1818182), wk = 0.0030053 k( 361) = ( 0.4545455 -0.0909091 0.0000000), wk = 0.0030053 k( 362) = ( 0.4545455 -0.0909091 0.0909091), wk = 0.0030053 k( 363) = ( 0.4545455 -0.0909091 0.1818182), wk = 0.0030053 k( 364) = ( 0.4545455 -0.0909091 0.2727273), wk = 0.0030053 k( 365) = ( 0.4545455 -0.0909091 -0.2727273), wk = 0.0030053 k( 366) = ( 0.4545455 -0.0909091 -0.1818182), wk = 0.0015026 Dense grid: 13451 G-vectors FFT dimensions: ( 36, 36, 36) Smooth grid: 6339 G-vectors FFT dimensions: ( 25, 25, 25) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 52, 22) NL pseudopotentials 0.01 Mb ( 26, 34) Each V/rho on FFT grid 0.02 Mb ( 1296) Each G-vector array 0.00 Mb ( 375) G-vector shells 0.00 Mb ( 102) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.07 Mb ( 52, 88) Each subspace H/S matrix 0.01 Mb ( 22, 22) Each matrix 0.02 Mb ( 34, 2, 22) Arrays for rho mixing 0.16 Mb ( 1296, 8) Initial potential from superposition of free atoms starting charge 13.99943, renormalised to 14.00000 Starting wfc are 26 randomized atomic wfcs total cpu time spent up to now is 3.3 secs per-process dynamical memory: 16.7 Mb Self-consistent Calculation iteration # 1 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.06E-04, avg # of iterations = 1.3 total cpu time spent up to now is 14.7 secs total energy = -158.26292317 Ry Harris-Foulkes estimate = -158.29745821 Ry estimated scf accuracy < 0.05839691 Ry iteration # 2 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.17E-04, avg # of iterations = 2.0 total cpu time spent up to now is 21.1 secs total energy = -158.27501398 Ry Harris-Foulkes estimate = -158.27634510 Ry estimated scf accuracy < 0.00240880 Ry iteration # 3 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-05, avg # of iterations = 2.5 total cpu time spent up to now is 28.2 secs total energy = -158.27552610 Ry Harris-Foulkes estimate = -158.27552874 Ry estimated scf accuracy < 0.00012543 Ry iteration # 4 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.96E-07, avg # of iterations = 1.8 total cpu time spent up to now is 33.7 secs total energy = -158.27553116 Ry Harris-Foulkes estimate = -158.27553119 Ry estimated scf accuracy < 0.00000014 Ry iteration # 5 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.99E-10, avg # of iterations = 3.3 total cpu time spent up to now is 42.7 secs total energy = -158.27553155 Ry Harris-Foulkes estimate = -158.27553157 Ry estimated scf accuracy < 0.00000004 Ry iteration # 6 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-10, avg # of iterations = 2.0 total cpu time spent up to now is 50.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 767 PWs) bands (ev): -52.1005 -52.1005 -23.1044 -23.1044 -13.0380 -13.0380 -13.0380 -13.0380 12.4601 12.4601 20.5591 20.5591 20.5591 20.5591 21.0700 21.0700 24.1939 24.1939 24.1939 24.1939 36.1276 36.1276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1113 ( 778 PWs) bands (ev): -52.0911 -52.0911 -23.1305 -23.1305 -13.1295 -13.1295 -13.0559 -13.0559 12.8422 12.8422 20.4133 20.4133 20.6108 20.6108 21.2365 21.2365 23.8554 23.8554 24.2015 24.2015 36.4404 36.4404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2227 ( 772 PWs) bands (ev): -52.0657 -52.0657 -23.2006 -23.2006 -13.3672 -13.3672 -13.1029 -13.1029 13.8693 13.8693 19.9242 19.9242 20.3259 20.3259 22.2182 22.2182 23.4687 23.4687 24.2728 24.2728 36.8362 36.8362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3340 ( 784 PWs) bands (ev): -52.0323 -52.0323 -23.2933 -23.2933 -13.6634 -13.6634 -13.1631 -13.1631 15.1040 15.1040 19.3061 19.3061 20.0695 20.0695 23.5676 23.5676 23.8590 23.8590 24.5215 24.5215 35.8849 35.8850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4454 ( 782 PWs) bands (ev): -52.0015 -52.0015 -23.3791 -23.3791 -13.9216 -13.9216 -13.2167 -13.2167 15.7767 15.7767 18.7976 18.7976 20.7614 20.7614 23.9399 23.9399 24.7171 24.7171 25.9664 25.9664 34.1725 34.1725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5567 ( 794 PWs) bands (ev): -51.9831 -51.9831 -23.4305 -23.4305 -14.0694 -14.0694 -13.2480 -13.2480 15.8451 15.8451 18.5191 18.5191 22.1028 22.1028 24.0412 24.0412 24.9525 24.9525 27.6234 27.6234 32.8507 32.8507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0964 0.0557 ( 778 PWs) bands (ev): -52.0911 -52.0911 -23.1305 -23.1305 -13.1295 -13.1295 -13.0559 -13.0559 12.8422 12.8422 20.4133 20.4133 20.6108 20.6108 21.2365 21.2365 23.8554 23.8554 24.2015 24.2015 36.4404 36.4405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0964 0.1670 ( 776 PWs) bands (ev): -52.0737 -52.0737 -23.1785 -23.1785 -13.2899 -13.2899 -13.0926 -13.0926 13.5546 13.5546 20.1573 20.1573 20.3179 20.3179 21.9333 21.9333 23.4112 23.4112 24.3345 24.3345 36.9835 36.9835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2615 0.2615 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0964 0.2784 ( 776 PWs) bands (ev): -52.0443 -52.0443 -23.2597 -23.2597 -13.5466 -13.5466 -13.1562 -13.1562 14.7515 14.7515 19.6129 19.6129 19.8898 19.8898 23.1372 23.1372 23.4412 23.4412 24.5903 24.5903 36.8937 36.8938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0964 0.3897 ( 784 PWs) bands (ev): -52.0122 -52.0122 -23.3486 -23.3486 -13.8130 -13.8130 -13.2239 -13.2239 15.8166 15.8166 19.0490 19.0490 19.9485 19.9485 23.5233 23.5233 24.7214 24.7214 25.4179 25.4179 35.0319 35.0319 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0964 0.5010 ( 786 PWs) bands (ev): -51.9875 -51.9875 -23.4167 -23.4167 -14.0083 -14.0083 -13.2742 -13.2742 16.1243 16.1243 18.6778 18.6778 20.9851 20.9851 23.9065 23.9065 25.0190 25.0190 27.3507 27.3507 33.1857 33.1857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0964 0.6124 ( 782 PWs) bands (ev): -51.9783 -51.9783 -23.4421 -23.4421 -14.0794 -14.0794 -13.2926 -13.2926 16.1125 16.1125 18.5488 18.5488 21.7767 21.7767 23.8957 23.8957 25.2551 25.2551 28.3244 28.3244 32.2035 32.2035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1928 0.1113 ( 772 PWs) bands (ev): -52.0657 -52.0657 -23.2006 -23.2006 -13.3672 -13.3672 -13.1029 -13.1029 13.8693 13.8693 19.9241 19.9241 20.3259 20.3259 22.2182 22.2182 23.4687 23.4687 24.2728 24.2728 36.8362 36.8362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1928 0.2227 ( 776 PWs) bands (ev): -52.0443 -52.0443 -23.2597 -23.2597 -13.5466 -13.5466 -13.1562 -13.1562 14.7515 14.7515 19.6129 19.6129 19.8898 19.8898 23.1372 23.1372 23.4412 23.4412 24.5903 24.5903 36.8937 36.8938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1928 0.3340 ( 781 PWs) bands (ev): -52.0161 -52.0161 -23.3368 -23.3368 -13.7569 -13.7569 -13.2441 -13.2441 15.9375 15.9375 19.1869 19.1869 19.4946 19.4946 23.1800 23.1800 24.7807 24.7807 25.3731 25.3731 35.5789 35.5789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1928 0.4454 ( 777 PWs) bands (ev): -51.9901 -51.9901 -23.4072 -23.4072 -13.9389 -13.9389 -13.3299 -13.3299 16.7349 16.7349 18.8254 18.8254 19.7815 19.7815 23.5542 23.5542 24.9838 24.9838 27.4884 27.4884 33.4658 33.4658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1928 0.5567 ( 774 PWs) bands (ev): -51.9746 -51.9746 -23.4488 -23.4488 -14.0439 -14.0439 -13.3813 -13.3813 16.8308 16.8308 18.6971 18.6971 20.5551 20.5551 23.8325 23.8325 25.2284 25.2284 29.3162 29.3162 31.5153 31.5153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1928-0.0000 ( 776 PWs) bands (ev): -52.0737 -52.0737 -23.1785 -23.1785 -13.2898 -13.2898 -13.0926 -13.0926 13.5546 13.5546 20.1573 20.1573 20.3179 20.3179 21.9333 21.9333 23.4112 23.4112 24.3345 24.3345 36.9835 36.9836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2615 0.2615 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2893 0.1670 ( 784 PWs) bands (ev): -52.0323 -52.0323 -23.2933 -23.2933 -13.6634 -13.6634 -13.1631 -13.1631 15.1040 15.1040 19.3061 19.3061 20.0695 20.0695 23.5676 23.5676 23.8590 23.8590 24.5215 24.5215 35.8849 35.8850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2893 0.2784 ( 784 PWs) bands (ev): -52.0122 -52.0122 -23.3486 -23.3486 -13.8130 -13.8130 -13.2239 -13.2239 15.8166 15.8166 19.0490 19.0490 19.9485 19.9485 23.5233 23.5233 24.7214 24.7214 25.4179 25.4179 35.0319 35.0319 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2893 0.3897 ( 777 PWs) bands (ev): -51.9901 -51.9901 -23.4072 -23.4072 -13.9389 -13.9389 -13.3299 -13.3299 16.7349 16.7349 18.8254 18.8254 19.7815 19.7815 23.5542 23.5542 24.9838 24.9838 27.4884 27.4884 33.4658 33.4658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2893 0.5010 ( 774 PWs) bands (ev): -51.9733 -51.9733 -23.4508 -23.4508 -14.0165 -14.0165 -13.4312 -13.4312 17.4021 17.4021 18.7575 18.7575 19.7900 19.7900 23.9222 23.9222 24.9646 24.9646 29.8440 29.8440 31.3015 31.3015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2893 0.6124 ( 772 PWs) bands (ev): -51.9670 -51.9670 -23.4669 -23.4669 -14.0417 -14.0417 -13.4730 -13.4730 17.5439 17.5439 18.8945 18.8945 19.7720 19.7720 24.1960 24.1960 25.0446 25.0446 30.0258 30.0258 31.5163 31.5164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2893-0.0557 ( 776 PWs) bands (ev): -52.0443 -52.0443 -23.2597 -23.2597 -13.5466 -13.5466 -13.1562 -13.1562 14.7515 14.7515 19.6129 19.6129 19.8898 19.8898 23.1372 23.1372 23.4412 23.4412 24.5903 24.5903 36.8938 36.8938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3857 0.2227 ( 782 PWs) bands (ev): -52.0015 -52.0015 -23.3791 -23.3791 -13.9216 -13.9216 -13.2167 -13.2167 15.7767 15.7767 18.7976 18.7976 20.7614 20.7614 23.9399 23.9399 24.7171 24.7171 25.9664 25.9664 34.1725 34.1725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3857 0.3340 ( 786 PWs) bands (ev): -51.9875 -51.9875 -23.4167 -23.4167 -14.0083 -14.0083 -13.2742 -13.2742 16.1243 16.1243 18.6778 18.6778 20.9851 20.9851 23.9065 23.9065 25.0190 25.0190 27.3507 27.3507 33.1857 33.1857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3857 0.4454 ( 774 PWs) bands (ev): -51.9746 -51.9746 -23.4488 -23.4488 -14.0439 -14.0439 -13.3813 -13.3813 16.8308 16.8308 18.6971 18.6971 20.5551 20.5551 23.8325 23.8325 25.2284 25.2284 29.3162 29.3162 31.5153 31.5153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3857 0.5567 ( 772 PWs) bands (ev): -51.9670 -51.9670 -23.4669 -23.4669 -14.0417 -14.0417 -13.4730 -13.4730 17.5439 17.5439 18.8945 18.8945 19.7720 19.7720 24.1960 24.1960 25.0446 25.0446 30.0258 30.0258 31.5164 31.5164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3857-0.1113 ( 784 PWs) bands (ev): -52.0122 -52.0122 -23.3486 -23.3486 -13.8130 -13.8130 -13.2239 -13.2239 15.8166 15.8166 19.0490 19.0490 19.9485 19.9485 23.5233 23.5233 24.7214 24.7214 25.4179 25.4179 35.0319 35.0319 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3857-0.0000 ( 781 PWs) bands (ev): -52.0161 -52.0161 -23.3368 -23.3368 -13.7569 -13.7569 -13.2441 -13.2441 15.9375 15.9375 19.1869 19.1869 19.4946 19.4946 23.1800 23.1800 24.7807 24.7807 25.3731 25.3731 35.5789 35.5789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4821 0.2784 ( 794 PWs) bands (ev): -51.9831 -51.9831 -23.4305 -23.4305 -14.0694 -14.0694 -13.2480 -13.2480 15.8451 15.8451 18.5191 18.5191 22.1028 22.1028 24.0412 24.0412 24.9525 24.9525 27.6234 27.6234 32.8507 32.8507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4821 0.3897 ( 782 PWs) bands (ev): -51.9783 -51.9783 -23.4421 -23.4421 -14.0794 -14.0794 -13.2926 -13.2926 16.1125 16.1125 18.5488 18.5488 21.7767 21.7767 23.8957 23.8957 25.2551 25.2551 28.3244 28.3244 32.2035 32.2035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4821 0.5010 ( 774 PWs) bands (ev): -51.9746 -51.9746 -23.4488 -23.4488 -14.0439 -14.0439 -13.3813 -13.3813 16.8308 16.8308 18.6971 18.6971 20.5551 20.5551 23.8325 23.8325 25.2284 25.2284 29.3162 29.3162 31.5153 31.5153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4821 0.6124 ( 774 PWs) bands (ev): -51.9733 -51.9733 -23.4508 -23.4508 -14.0165 -14.0165 -13.4312 -13.4312 17.4021 17.4021 18.7575 18.7575 19.7900 19.7900 23.9222 23.9222 24.9646 24.9646 29.8440 29.8440 31.3015 31.3015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4821-0.1670 ( 786 PWs) bands (ev): -51.9875 -51.9875 -23.4167 -23.4167 -14.0083 -14.0083 -13.2742 -13.2742 16.1243 16.1243 18.6778 18.6778 20.9851 20.9851 23.9065 23.9065 25.0190 25.0190 27.3507 27.3507 33.1857 33.1857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4821-0.0557 ( 777 PWs) bands (ev): -51.9901 -51.9901 -23.4072 -23.4072 -13.9389 -13.9389 -13.3299 -13.3299 16.7349 16.7349 18.8254 18.8254 19.7815 19.7815 23.5542 23.5542 24.9838 24.9838 27.4884 27.4884 33.4658 33.4658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.0321 0.0557 ( 778 PWs) bands (ev): -52.0911 -52.0911 -23.1305 -23.1305 -13.1295 -13.1295 -13.0559 -13.0559 12.8422 12.8422 20.4133 20.4133 20.6108 20.6108 21.2365 21.2365 23.8554 23.8554 24.2015 24.2015 36.4404 36.4405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.0321 0.1670 ( 776 PWs) bands (ev): -52.0737 -52.0737 -23.1785 -23.1785 -13.2898 -13.2898 -13.0926 -13.0926 13.5546 13.5546 20.1573 20.1573 20.3179 20.3179 21.9333 21.9333 23.4112 23.4112 24.3345 24.3345 36.9835 36.9835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2615 0.2615 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.0321 0.2784 ( 776 PWs) bands (ev): -52.0443 -52.0443 -23.2597 -23.2597 -13.5466 -13.5466 -13.1562 -13.1562 14.7515 14.7515 19.6129 19.6129 19.8898 19.8898 23.1372 23.1372 23.4412 23.4412 24.5903 24.5903 36.8937 36.8938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.0321 0.3897 ( 784 PWs) bands (ev): -52.0122 -52.0122 -23.3486 -23.3486 -13.8130 -13.8130 -13.2239 -13.2239 15.8166 15.8166 19.0490 19.0490 19.9485 19.9485 23.5233 23.5233 24.7214 24.7214 25.4179 25.4179 35.0319 35.0319 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.0321 0.5010 ( 786 PWs) bands (ev): -51.9875 -51.9875 -23.4167 -23.4167 -14.0083 -14.0083 -13.2742 -13.2742 16.1243 16.1243 18.6778 18.6778 20.9851 20.9851 23.9065 23.9065 25.0190 25.0190 27.3507 27.3507 33.1857 33.1857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.0321 0.6124 ( 782 PWs) bands (ev): -51.9783 -51.9783 -23.4421 -23.4421 -14.0794 -14.0794 -13.2926 -13.2926 16.1125 16.1125 18.5488 18.5488 21.7767 21.7767 23.8957 23.8957 25.2551 25.2551 28.3244 28.3244 32.2035 32.2035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1286 0.1113 ( 776 PWs) bands (ev): -52.0737 -52.0737 -23.1785 -23.1785 -13.2898 -13.2898 -13.0926 -13.0926 13.5546 13.5546 20.1573 20.1573 20.3179 20.3179 21.9333 21.9333 23.4112 23.4112 24.3345 24.3345 36.9835 36.9835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2615 0.2615 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1286 0.2227 ( 772 PWs) bands (ev): -52.0517 -52.0517 -23.2399 -23.2399 -13.4964 -13.4964 -13.1289 -13.1289 14.5054 14.5054 19.6665 19.6665 19.6700 19.6700 23.3283 23.3283 23.7812 23.7812 24.1745 24.1745 37.5623 37.5623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1286 0.3340 ( 782 PWs) bands (ev): -52.0229 -52.0229 -23.3202 -23.3202 -13.7267 -13.7267 -13.2097 -13.2097 15.7720 15.7720 19.0780 19.0780 19.3172 19.3172 23.8505 23.8505 24.4242 24.4242 25.3805 25.3805 36.4627 36.4628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1286 0.4454 ( 781 PWs) bands (ev): -51.9963 -51.9963 -23.3936 -23.3936 -13.9227 -13.9227 -13.2923 -13.2923 16.5420 16.5420 18.6660 18.6660 19.8671 19.8671 24.1088 24.1088 24.8148 24.8148 27.4558 27.4558 33.8505 33.8505 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1286 0.5567 ( 780 PWs) bands (ev): -51.9805 -51.9805 -23.4370 -23.4370 -14.0351 -14.0351 -13.3424 -13.3424 16.5947 16.5947 18.4549 18.4549 21.1284 21.1284 24.2724 24.2724 25.0233 25.0233 29.0376 29.0376 31.6532 31.6532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1286-0.0000 ( 767 PWs) bands (ev): -52.0818 -52.0818 -23.1554 -23.1554 -13.1756 -13.1756 -13.1147 -13.1147 13.2155 13.2155 20.4948 20.4948 20.6880 20.6880 21.2253 21.2253 23.1212 23.1212 24.5736 24.5736 37.2947 37.2948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2250 0.1670 ( 776 PWs) bands (ev): -52.0443 -52.0443 -23.2597 -23.2597 -13.5466 -13.5466 -13.1562 -13.1562 14.7515 14.7515 19.6129 19.6129 19.8898 19.8898 23.1372 23.1372 23.4412 23.4412 24.5903 24.5903 36.8937 36.8938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2250 0.2784 ( 782 PWs) bands (ev): -52.0229 -52.0229 -23.3202 -23.3202 -13.7267 -13.7267 -13.2097 -13.2097 15.7720 15.7720 19.0780 19.0780 19.3172 19.3172 23.8505 23.8505 24.4242 24.4242 25.3805 25.3805 36.4628 36.4628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2250 0.3897 ( 778 PWs) bands (ev): -51.9996 -51.9996 -23.3846 -23.3846 -13.8772 -13.8772 -13.3147 -13.3147 16.9768 16.9768 18.7624 18.7624 19.0000 19.0000 24.1182 24.1182 24.7993 24.7993 27.5791 27.5791 34.2639 34.2639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2250 0.5010 ( 784 PWs) bands (ev): -51.9818 -51.9818 -23.4328 -23.4328 -13.9727 -13.9727 -13.4152 -13.4152 17.4069 17.4069 18.5915 18.5915 19.7639 19.7639 24.3843 24.3843 25.0287 25.0287 29.6585 29.6585 31.4324 31.4324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2250 0.6124 ( 780 PWs) bands (ev): -51.9751 -51.9751 -23.4504 -23.4504 -14.0046 -14.0046 -13.4563 -13.4563 17.3791 17.3791 18.5316 18.5316 20.4779 20.4779 24.4936 24.4936 25.1150 25.1150 30.0332 30.0332 30.7595 30.7595 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2250-0.0557 ( 770 PWs) bands (ev): -52.0569 -52.0569 -23.2231 -23.2231 -13.3903 -13.3903 -13.1745 -13.1745 14.2200 14.2200 20.2076 20.2076 20.4326 20.4326 22.0465 22.0465 22.4926 22.4926 24.8568 24.8568 37.6410 37.6410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3214 0.2227 ( 784 PWs) bands (ev): -52.0122 -52.0122 -23.3486 -23.3486 -13.8130 -13.8130 -13.2239 -13.2239 15.8166 15.8166 19.0490 19.0490 19.9485 19.9485 23.5233 23.5233 24.7214 24.7214 25.4179 25.4179 35.0319 35.0319 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3214 0.3340 ( 781 PWs) bands (ev): -51.9963 -51.9963 -23.3936 -23.3936 -13.9227 -13.9227 -13.2923 -13.2923 16.5420 16.5420 18.6660 18.6660 19.8671 19.8671 24.1088 24.1088 24.8148 24.8148 27.4558 27.4558 33.8505 33.8505 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3214 0.4454 ( 784 PWs) bands (ev): -51.9818 -51.9818 -23.4328 -23.4328 -13.9727 -13.9727 -13.4152 -13.4152 17.4069 17.4069 18.5915 18.5915 19.7639 19.7639 24.3843 24.3843 25.0287 25.0287 29.6585 29.6585 31.4324 31.4324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3214 0.5567 ( 781 PWs) bands (ev): -51.9731 -51.9731 -23.4550 -23.4550 -13.9737 -13.9737 -13.5206 -13.5206 17.7760 17.7760 18.9805 18.9805 19.6896 19.6896 24.6407 24.6407 25.0896 25.0896 29.4762 29.4762 31.7335 31.7335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3214-0.1113 ( 779 PWs) bands (ev): -52.0242 -52.0242 -23.3124 -23.3124 -13.6749 -13.6749 -13.2335 -13.2335 15.4416 15.4416 19.6425 19.6425 19.9508 19.9508 22.6483 22.6483 23.7556 23.7556 25.0618 25.0618 35.8120 35.8120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3214-0.0000 ( 776 PWs) bands (ev): -52.0287 -52.0287 -23.2985 -23.2985 -13.5975 -13.5975 -13.2646 -13.2646 15.3417 15.3417 19.8549 19.8549 20.1651 20.1651 22.0326 22.0326 23.2489 23.2489 25.1777 25.1777 36.4671 36.4671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4178 0.2784 ( 786 PWs) bands (ev): -51.9875 -51.9875 -23.4167 -23.4167 -14.0083 -14.0083 -13.2742 -13.2742 16.1243 16.1243 18.6778 18.6778 20.9851 20.9851 23.9065 23.9065 25.0190 25.0190 27.3507 27.3507 33.1857 33.1857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4178 0.3897 ( 780 PWs) bands (ev): -51.9805 -51.9805 -23.4370 -23.4370 -14.0351 -14.0351 -13.3424 -13.3424 16.5947 16.5947 18.4549 18.4549 21.1284 21.1284 24.2724 24.2724 25.0233 25.0233 29.0376 29.0376 31.6532 31.6532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4178 0.5010 ( 780 PWs) bands (ev): -51.9751 -51.9751 -23.4504 -23.4504 -14.0046 -14.0046 -13.4563 -13.4563 17.3791 17.3791 18.5316 18.5316 20.4779 20.4779 24.4936 24.4936 25.1150 25.1150 30.0332 30.0332 30.7595 30.7595 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4178 0.6124 ( 781 PWs) bands (ev): -51.9731 -51.9731 -23.4550 -23.4550 -13.9737 -13.9737 -13.5206 -13.5206 17.7760 17.7760 18.9805 18.9805 19.6896 19.6896 24.6407 24.6407 25.0896 25.0896 29.4762 29.4762 31.7335 31.7335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4178-0.1670 ( 779 PWs) bands (ev): -51.9940 -51.9940 -23.3951 -23.3951 -13.9247 -13.9247 -13.2848 -13.2848 16.1235 16.1235 19.1589 19.1589 20.2040 20.2040 23.2878 23.2878 25.1603 25.1603 25.8995 25.8995 34.0920 34.0920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4178-0.0557 ( 780 PWs) bands (ev): -51.9979 -51.9979 -23.3810 -23.3810 -13.8348 -13.8348 -13.3383 -13.3383 16.3958 16.3958 19.2363 19.2363 19.9605 19.9605 22.5242 22.5242 24.7663 24.7663 25.6499 25.6499 34.7883 34.7883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.5143 0.3340 ( 782 PWs) bands (ev): -51.9783 -51.9783 -23.4421 -23.4421 -14.0794 -14.0794 -13.2926 -13.2926 16.1125 16.1125 18.5488 18.5488 21.7767 21.7767 23.8957 23.8957 25.2551 25.2551 28.3244 28.3244 32.2035 32.2035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.5143 0.4454 ( 780 PWs) bands (ev): -51.9805 -51.9805 -23.4370 -23.4370 -14.0351 -14.0351 -13.3424 -13.3424 16.5947 16.5947 18.4549 18.4549 21.1284 21.1284 24.2724 24.2724 25.0233 25.0233 29.0376 29.0376 31.6532 31.6532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.5143 0.5567 ( 784 PWs) bands (ev): -51.9818 -51.9818 -23.4328 -23.4328 -13.9727 -13.9727 -13.4152 -13.4152 17.4069 17.4069 18.5915 18.5915 19.7639 19.7639 24.3843 24.3843 25.0287 25.0287 29.6585 29.6585 31.4324 31.4324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.5143-0.2227 ( 784 PWs) bands (ev): -51.9760 -51.9760 -23.4446 -23.4446 -14.0681 -14.0681 -13.3145 -13.3145 16.1782 16.1782 18.8925 18.8925 21.0401 21.0401 23.3449 23.3449 25.9366 25.9366 27.5435 27.5435 32.7362 32.7362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.5143-0.1113 ( 783 PWs) bands (ev): -51.9742 -51.9742 -23.4442 -23.4442 -14.0138 -14.0138 -13.3883 -13.3883 16.7255 16.7255 19.1596 19.1596 20.0310 20.0310 22.9941 22.9941 25.4763 25.4763 27.5447 27.5447 33.1421 33.1421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.5143-0.0000 ( 775 PWs) bands (ev): -51.9736 -51.9736 -23.4436 -23.4436 -13.9779 -13.9779 -13.4339 -13.4339 17.2681 17.2681 18.6467 18.6467 20.0220 20.0220 22.9478 22.9478 24.8727 24.8727 27.7416 27.7416 33.3558 33.3558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.4500-0.2227 ( 786 PWs) bands (ev): -51.9875 -51.9875 -23.4167 -23.4167 -14.0083 -14.0083 -13.2742 -13.2742 16.1243 16.1243 18.6778 18.6778 20.9851 20.9851 23.9065 23.9065 25.0190 25.0190 27.3507 27.3507 33.1857 33.1857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.4500-0.1113 ( 781 PWs) bands (ev): -51.9963 -51.9963 -23.3936 -23.3936 -13.9227 -13.9227 -13.2923 -13.2923 16.5420 16.5420 18.6660 18.6660 19.8671 19.8671 24.1088 24.1088 24.8148 24.8148 27.4558 27.4558 33.8505 33.8505 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.4500 0.0000 ( 778 PWs) bands (ev): -51.9996 -51.9996 -23.3846 -23.3846 -13.8772 -13.8772 -13.3147 -13.3147 16.9768 16.9768 18.7624 18.7624 19.0000 19.0000 24.1182 24.1182 24.7993 24.7993 27.5791 27.5791 34.2639 34.2639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.4500 0.3340 ( 784 PWs) bands (ev): -51.9760 -51.9760 -23.4446 -23.4446 -14.0681 -14.0681 -13.3145 -13.3145 16.1782 16.1782 18.8925 18.8925 21.0401 21.0401 23.3449 23.3449 25.9366 25.9366 27.5435 27.5435 32.7362 32.7362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.4500-0.7794 ( 781 PWs) bands (ev): -51.9654 -51.9654 -23.4679 -23.4679 -14.0796 -14.0796 -13.4061 -13.4061 16.6970 16.6970 19.1591 19.1591 20.2793 20.2793 22.9171 22.9171 26.2274 26.2274 28.7105 28.7105 31.9204 31.9204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.4500-0.6680 ( 775 PWs) bands (ev): -51.9591 -51.9591 -23.4806 -23.4806 -14.0624 -14.0624 -13.4894 -13.4894 17.5434 17.5434 18.8219 18.8219 19.6124 19.6124 23.4418 23.4418 25.3131 25.3131 30.0306 30.0306 31.4160 31.4160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.3536-0.1670 ( 784 PWs) bands (ev): -52.0122 -52.0122 -23.3486 -23.3486 -13.8130 -13.8130 -13.2239 -13.2239 15.8166 15.8166 19.0490 19.0490 19.9485 19.9485 23.5233 23.5233 24.7214 24.7214 25.4179 25.4179 35.0319 35.0319 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.3536-0.0557 ( 782 PWs) bands (ev): -52.0229 -52.0229 -23.3202 -23.3202 -13.7267 -13.7267 -13.2097 -13.2097 15.7720 15.7720 19.0780 19.0780 19.3172 19.3172 23.8505 23.8505 24.4242 24.4242 25.3805 25.3805 36.4628 36.4628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.3536 0.2784 ( 779 PWs) bands (ev): -51.9940 -51.9940 -23.3951 -23.3951 -13.9247 -13.9247 -13.2848 -13.2848 16.1235 16.1235 19.1589 19.1589 20.2040 20.2040 23.2878 23.2878 25.1603 25.1603 25.8995 25.8995 34.0920 34.0920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.3536 0.3897 ( 783 PWs) bands (ev): -51.9742 -51.9742 -23.4442 -23.4442 -14.0138 -14.0138 -13.3883 -13.3883 16.7255 16.7255 19.1596 19.1596 20.0310 20.0310 22.9941 22.9941 25.4763 25.4763 27.5447 27.5447 33.1421 33.1421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.3536-0.7237 ( 775 PWs) bands (ev): -51.9591 -51.9591 -23.4806 -23.4806 -14.0624 -14.0624 -13.4894 -13.4894 17.5434 17.5434 18.8219 18.8219 19.6124 19.6124 23.4418 23.4418 25.3131 25.3131 30.0306 30.0306 31.4160 31.4160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.3536-0.6124 ( 775 PWs) bands (ev): -51.9534 -51.9534 -23.4939 -23.4939 -14.0760 -14.0760 -13.5322 -13.5322 18.2564 18.2564 18.6903 18.6903 18.9096 18.9096 24.3705 24.3705 24.8212 24.8212 30.2385 30.2385 32.6846 32.6847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.2571-0.1113 ( 776 PWs) bands (ev): -52.0443 -52.0443 -23.2597 -23.2597 -13.5466 -13.5466 -13.1562 -13.1562 14.7515 14.7515 19.6129 19.6129 19.8898 19.8898 23.1372 23.1372 23.4412 23.4412 24.5903 24.5903 36.8937 36.8937 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.2571 0.0000 ( 772 PWs) bands (ev): -52.0517 -52.0517 -23.2399 -23.2399 -13.4964 -13.4964 -13.1289 -13.1289 14.5054 14.5054 19.6665 19.6665 19.6700 19.6700 23.3283 23.3283 23.7812 23.7812 24.1745 24.1745 37.5623 37.5623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.2571 0.2227 ( 779 PWs) bands (ev): -52.0242 -52.0242 -23.3124 -23.3124 -13.6749 -13.6749 -13.2335 -13.2335 15.4416 15.4416 19.6425 19.6425 19.9508 19.9508 22.6483 22.6483 23.7556 23.7556 25.0618 25.0618 35.8120 35.8120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.2571 0.3340 ( 780 PWs) bands (ev): -51.9979 -51.9979 -23.3810 -23.3810 -13.8348 -13.8348 -13.3383 -13.3383 16.3958 16.3958 19.2363 19.2363 19.9605 19.9605 22.5242 22.5242 24.7663 24.7663 25.6499 25.6499 34.7883 34.7883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.2571 0.4454 ( 775 PWs) bands (ev): -51.9736 -51.9736 -23.4436 -23.4436 -13.9779 -13.9779 -13.4339 -13.4339 17.2681 17.2681 18.6467 18.6467 20.0220 20.0220 22.9478 22.9478 24.8727 24.8727 27.7416 27.7416 33.3558 33.3558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.2571-0.6680 ( 775 PWs) bands (ev): -51.9591 -51.9591 -23.4806 -23.4806 -14.0624 -14.0624 -13.4894 -13.4894 17.5434 17.5434 18.8219 18.8219 19.6124 19.6124 23.4418 23.4418 25.3131 25.3131 30.0306 30.0306 31.4160 31.4160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.1607-0.0557 ( 776 PWs) bands (ev): -52.0737 -52.0737 -23.1785 -23.1785 -13.2898 -13.2898 -13.0926 -13.0926 13.5546 13.5546 20.1573 20.1573 20.3179 20.3179 21.9333 21.9333 23.4112 23.4112 24.3345 24.3345 36.9835 36.9836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2615 0.2615 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.1607 0.1670 ( 770 PWs) bands (ev): -52.0569 -52.0569 -23.2231 -23.2231 -13.3903 -13.3903 -13.1745 -13.1745 14.2200 14.2200 20.2076 20.2076 20.4326 20.4326 22.0465 22.0465 22.4926 22.4926 24.8568 24.8568 37.6410 37.6410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.1607 0.2784 ( 776 PWs) bands (ev): -52.0287 -52.0287 -23.2985 -23.2985 -13.5975 -13.5975 -13.2646 -13.2646 15.3417 15.3417 19.8549 19.8549 20.1651 20.1651 22.0326 22.0326 23.2489 23.2489 25.1777 25.1777 36.4671 36.4671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.1607 0.3897 ( 780 PWs) bands (ev): -51.9979 -51.9979 -23.3810 -23.3810 -13.8348 -13.8348 -13.3383 -13.3383 16.3958 16.3958 19.2363 19.2363 19.9605 19.9605 22.5242 22.5242 24.7663 24.7663 25.6499 25.6499 34.7883 34.7883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.1607 0.5010 ( 783 PWs) bands (ev): -51.9742 -51.9742 -23.4442 -23.4442 -14.0138 -14.0138 -13.3883 -13.3883 16.7255 16.7255 19.1596 19.1596 20.0310 20.0310 22.9941 22.9941 25.4763 25.4763 27.5447 27.5447 33.1421 33.1421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.1607-0.6124 ( 781 PWs) bands (ev): -51.9654 -51.9654 -23.4679 -23.4679 -14.0796 -14.0796 -13.4061 -13.4061 16.6970 16.6970 19.1591 19.1591 20.2793 20.2793 22.9171 22.9171 26.2274 26.2274 28.7105 28.7105 31.9204 31.9204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.0643-0.0000 ( 778 PWs) bands (ev): -52.0911 -52.0911 -23.1305 -23.1305 -13.1295 -13.1295 -13.0559 -13.0559 12.8422 12.8422 20.4133 20.4133 20.6108 20.6108 21.2365 21.2365 23.8554 23.8554 24.2015 24.2015 36.4404 36.4404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.0643 0.1113 ( 767 PWs) bands (ev): -52.0818 -52.0818 -23.1554 -23.1554 -13.1756 -13.1756 -13.1147 -13.1147 13.2155 13.2155 20.4948 20.4948 20.6880 20.6880 21.2253 21.2253 23.1212 23.1212 24.5736 24.5736 37.2947 37.2948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.0643 0.2227 ( 770 PWs) bands (ev): -52.0569 -52.0569 -23.2231 -23.2231 -13.3903 -13.3903 -13.1745 -13.1745 14.2200 14.2200 20.2076 20.2076 20.4326 20.4326 22.0465 22.0465 22.4926 22.4926 24.8568 24.8568 37.6410 37.6411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.0643 0.3340 ( 779 PWs) bands (ev): -52.0242 -52.0242 -23.3124 -23.3124 -13.6749 -13.6749 -13.2335 -13.2335 15.4416 15.4416 19.6425 19.6425 19.9508 19.9508 22.6483 22.6483 23.7556 23.7556 25.0618 25.0618 35.8120 35.8120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.0643 0.4454 ( 779 PWs) bands (ev): -51.9940 -51.9940 -23.3951 -23.3951 -13.9247 -13.9247 -13.2848 -13.2848 16.1235 16.1235 19.1589 19.1589 20.2040 20.2040 23.2878 23.2878 25.1603 25.1603 25.8995 25.8995 34.0920 34.0920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.0643 0.5567 ( 784 PWs) bands (ev): -51.9760 -51.9760 -23.4446 -23.4446 -14.0681 -14.0681 -13.3145 -13.3145 16.1782 16.1782 18.8925 18.8925 21.0401 21.0401 23.3449 23.3449 25.9366 25.9366 27.5435 27.5435 32.7362 32.7362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.0643 0.1113 ( 772 PWs) bands (ev): -52.0657 -52.0657 -23.2006 -23.2006 -13.3672 -13.3672 -13.1029 -13.1029 13.8693 13.8693 19.9241 19.9241 20.3259 20.3259 22.2182 22.2182 23.4687 23.4687 24.2728 24.2728 36.8362 36.8362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.0643 0.2227 ( 776 PWs) bands (ev): -52.0443 -52.0443 -23.2597 -23.2597 -13.5466 -13.5466 -13.1562 -13.1562 14.7515 14.7515 19.6129 19.6129 19.8898 19.8898 23.1372 23.1372 23.4412 23.4412 24.5903 24.5903 36.8938 36.8938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.0643 0.3340 ( 781 PWs) bands (ev): -52.0161 -52.0161 -23.3368 -23.3368 -13.7569 -13.7569 -13.2441 -13.2441 15.9375 15.9375 19.1869 19.1869 19.4946 19.4946 23.1800 23.1800 24.7807 24.7807 25.3731 25.3731 35.5789 35.5789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.0643 0.4454 ( 777 PWs) bands (ev): -51.9901 -51.9901 -23.4072 -23.4072 -13.9389 -13.9389 -13.3299 -13.3299 16.7349 16.7349 18.8254 18.8254 19.7815 19.7815 23.5542 23.5542 24.9838 24.9838 27.4884 27.4884 33.4658 33.4658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.0643 0.5567 ( 774 PWs) bands (ev): -51.9746 -51.9746 -23.4488 -23.4488 -14.0439 -14.0439 -13.3813 -13.3813 16.8308 16.8308 18.6971 18.6971 20.5551 20.5551 23.8325 23.8325 25.2284 25.2284 29.3162 29.3162 31.5153 31.5153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.0643-0.0000 ( 776 PWs) bands (ev): -52.0737 -52.0737 -23.1785 -23.1785 -13.2898 -13.2898 -13.0926 -13.0926 13.5546 13.5546 20.1573 20.1573 20.3179 20.3179 21.9333 21.9333 23.4112 23.4112 24.3345 24.3345 36.9835 36.9836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2615 0.2615 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.1607 0.1670 ( 776 PWs) bands (ev): -52.0443 -52.0443 -23.2597 -23.2597 -13.5466 -13.5466 -13.1562 -13.1562 14.7515 14.7515 19.6129 19.6129 19.8898 19.8898 23.1372 23.1372 23.4412 23.4412 24.5903 24.5903 36.8938 36.8938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.1607 0.2784 ( 782 PWs) bands (ev): -52.0229 -52.0229 -23.3202 -23.3202 -13.7267 -13.7267 -13.2097 -13.2097 15.7720 15.7720 19.0780 19.0780 19.3172 19.3172 23.8505 23.8505 24.4242 24.4242 25.3805 25.3805 36.4627 36.4628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.1607 0.3897 ( 778 PWs) bands (ev): -51.9996 -51.9996 -23.3846 -23.3846 -13.8772 -13.8772 -13.3147 -13.3147 16.9768 16.9768 18.7624 18.7624 19.0000 19.0000 24.1182 24.1182 24.7993 24.7993 27.5791 27.5791 34.2639 34.2639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.1607 0.5010 ( 784 PWs) bands (ev): -51.9818 -51.9818 -23.4328 -23.4328 -13.9727 -13.9727 -13.4152 -13.4152 17.4069 17.4069 18.5915 18.5915 19.7639 19.7639 24.3843 24.3843 25.0287 25.0287 29.6585 29.6585 31.4324 31.4324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.1607 0.6124 ( 780 PWs) bands (ev): -51.9751 -51.9751 -23.4504 -23.4504 -14.0046 -14.0046 -13.4563 -13.4563 17.3791 17.3791 18.5316 18.5316 20.4779 20.4779 24.4936 24.4936 25.1150 25.1150 30.0332 30.0332 30.7595 30.7595 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.1607-0.0557 ( 770 PWs) bands (ev): -52.0569 -52.0569 -23.2231 -23.2231 -13.3903 -13.3903 -13.1745 -13.1745 14.2200 14.2200 20.2076 20.2076 20.4326 20.4326 22.0465 22.0465 22.4926 22.4926 24.8568 24.8568 37.6410 37.6410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.2571 0.2227 ( 781 PWs) bands (ev): -52.0161 -52.0161 -23.3368 -23.3368 -13.7569 -13.7569 -13.2441 -13.2441 15.9375 15.9375 19.1869 19.1869 19.4946 19.4946 23.1800 23.1800 24.7807 24.7807 25.3731 25.3731 35.5789 35.5789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.2571 0.3340 ( 778 PWs) bands (ev): -51.9996 -51.9996 -23.3846 -23.3846 -13.8772 -13.8772 -13.3147 -13.3147 16.9768 16.9768 18.7624 18.7624 19.0000 19.0000 24.1182 24.1182 24.7993 24.7993 27.5791 27.5791 34.2639 34.2639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.2571 0.4454 ( 784 PWs) bands (ev): -51.9844 -51.9844 -23.4264 -23.4264 -13.9304 -13.9304 -13.4454 -13.4454 18.2032 18.2032 18.6091 18.6091 18.7376 18.7376 24.6318 24.6318 24.9773 24.9773 29.8665 29.8665 31.5742 31.5742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.2571 0.5567 ( 778 PWs) bands (ev): -51.9754 -51.9754 -23.4501 -23.4501 -13.9274 -13.9274 -13.5611 -13.5611 18.2099 18.2099 18.6168 18.6168 19.6688 19.6688 24.8411 24.8411 25.1459 25.1459 29.3385 29.3385 31.6633 31.6633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.2571-0.1113 ( 776 PWs) bands (ev): -52.0287 -52.0287 -23.2985 -23.2985 -13.5975 -13.5975 -13.2646 -13.2646 15.3417 15.3417 19.8549 19.8549 20.1651 20.1651 22.0326 22.0326 23.2489 23.2489 25.1777 25.1777 36.4671 36.4671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.2571-0.0000 ( 763 PWs) bands (ev): -52.0334 -52.0334 -23.2837 -23.2837 -13.4887 -13.4887 -13.3232 -13.3232 15.1545 15.1545 20.6127 20.6127 20.6583 20.6583 21.1650 21.1650 22.2152 22.2152 25.2865 25.2865 37.1895 37.1895 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3536 0.2784 ( 777 PWs) bands (ev): -51.9901 -51.9901 -23.4072 -23.4072 -13.9389 -13.9389 -13.3299 -13.3299 16.7349 16.7349 18.8254 18.8254 19.7815 19.7815 23.5542 23.5542 24.9838 24.9838 27.4884 27.4884 33.4658 33.4658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3536 0.3897 ( 784 PWs) bands (ev): -51.9818 -51.9818 -23.4328 -23.4328 -13.9727 -13.9727 -13.4152 -13.4152 17.4069 17.4069 18.5915 18.5915 19.7639 19.7639 24.3843 24.3843 25.0287 25.0287 29.6585 29.6585 31.4324 31.4324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3536 0.5010 ( 778 PWs) bands (ev): -51.9754 -51.9754 -23.4501 -23.4501 -13.9274 -13.9274 -13.5611 -13.5611 18.2099 18.2099 18.6168 18.6168 19.6688 19.6688 24.8411 24.8411 25.1459 25.1459 29.3385 29.3385 31.6633 31.6633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3536 0.6124 ( 787 PWs) bands (ev): -51.9730 -51.9730 -23.4563 -23.4563 -13.8647 -13.8647 -13.6636 -13.6636 18.3768 18.3768 19.1066 19.1066 19.3997 19.3997 25.0083 25.0083 25.1843 25.1843 28.4646 28.4646 33.1377 33.1377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3536-0.1670 ( 780 PWs) bands (ev): -51.9979 -51.9979 -23.3810 -23.3810 -13.8348 -13.8348 -13.3383 -13.3383 16.3958 16.3958 19.2363 19.2363 19.9605 19.9605 22.5242 22.5242 24.7663 24.7663 25.6499 25.6499 34.7883 34.7883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3536-0.0557 ( 779 PWs) bands (ev): -52.0025 -52.0025 -23.3641 -23.3641 -13.7098 -13.7098 -13.4126 -13.4126 16.2943 16.2943 19.5487 19.5487 20.5671 20.5671 21.6582 21.6582 23.5059 23.5059 25.3854 25.3854 35.7318 35.7318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4500 0.3340 ( 774 PWs) bands (ev): -51.9746 -51.9746 -23.4488 -23.4488 -14.0439 -14.0439 -13.3813 -13.3813 16.8308 16.8308 18.6971 18.6971 20.5551 20.5551 23.8325 23.8325 25.2284 25.2284 29.3162 29.3162 31.5153 31.5153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4500 0.4454 ( 780 PWs) bands (ev): -51.9751 -51.9751 -23.4504 -23.4504 -14.0046 -14.0046 -13.4563 -13.4563 17.3791 17.3791 18.5316 18.5316 20.4779 20.4779 24.4936 24.4936 25.1150 25.1150 30.0332 30.0332 30.7595 30.7595 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4500 0.5567 ( 778 PWs) bands (ev): -51.9754 -51.9754 -23.4501 -23.4501 -13.9274 -13.9274 -13.5611 -13.5611 18.2099 18.2099 18.6168 18.6168 19.6688 19.6688 24.8411 24.8411 25.1459 25.1459 29.3385 29.3385 31.6633 31.6633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4500-0.2227 ( 783 PWs) bands (ev): -51.9742 -51.9742 -23.4442 -23.4442 -14.0138 -14.0138 -13.3883 -13.3883 16.7255 16.7255 19.1596 19.1596 20.0310 20.0310 22.9941 22.9941 25.4763 25.4763 27.5447 27.5447 33.1421 33.1421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4500-0.1113 ( 774 PWs) bands (ev): -51.9739 -51.9739 -23.4385 -23.4385 -13.9320 -13.9320 -13.4630 -13.4630 16.9659 16.9659 19.0732 19.0732 20.2141 20.2141 22.3341 22.3341 25.3667 25.3667 25.9506 25.9506 34.5783 34.5783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4500-0.0000 ( 778 PWs) bands (ev): -51.9738 -51.9738 -23.4360 -23.4360 -13.8756 -13.8756 -13.5192 -13.5192 17.1992 17.1992 18.6806 18.6806 20.7762 20.7762 22.1050 22.1050 24.5364 24.5364 25.8401 25.8401 35.2370 35.2370 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.5464 0.3897 ( 774 PWs) bands (ev): -51.9746 -51.9746 -23.4488 -23.4488 -14.0439 -14.0439 -13.3813 -13.3813 16.8308 16.8308 18.6971 18.6971 20.5551 20.5551 23.8325 23.8325 25.2284 25.2284 29.3162 29.3162 31.5153 31.5153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.5464 0.5010 ( 784 PWs) bands (ev): -51.9818 -51.9818 -23.4328 -23.4328 -13.9727 -13.9727 -13.4152 -13.4152 17.4069 17.4069 18.5915 18.5915 19.7639 19.7639 24.3843 24.3843 25.0287 25.0287 29.6585 29.6585 31.4324 31.4324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.5464 0.6124 ( 784 PWs) bands (ev): -51.9844 -51.9844 -23.4264 -23.4264 -13.9304 -13.9304 -13.4454 -13.4454 18.2032 18.2032 18.6091 18.6091 18.7376 18.7376 24.6318 24.6318 24.9773 24.9773 29.8665 29.8665 31.5742 31.5742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.5464 0.9464 ( 781 PWs) bands (ev): -51.9654 -51.9654 -23.4679 -23.4679 -14.0796 -14.0796 -13.4061 -13.4061 16.6970 16.6970 19.1591 19.1591 20.2793 20.2793 22.9171 22.9171 26.2274 26.2274 28.7105 28.7105 31.9204 31.9204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.5464-0.1670 ( 778 PWs) bands (ev): -51.9569 -51.9569 -23.4831 -23.4831 -14.0626 -14.0626 -13.4894 -13.4894 16.9454 16.9454 19.3988 19.3988 19.9796 19.9796 22.2128 22.2128 27.0999 27.0999 27.5695 27.5695 32.6030 32.6030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.5464-0.0557 ( 774 PWs) bands (ev): -51.9518 -51.9518 -23.4911 -23.4911 -14.0203 -14.0203 -13.5755 -13.5755 17.5095 17.5095 18.4417 18.4417 20.3838 20.3838 22.6872 22.6872 25.4982 25.4982 27.9012 27.9012 33.4071 33.4071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.4178-0.1670 ( 777 PWs) bands (ev): -51.9901 -51.9901 -23.4072 -23.4072 -13.9389 -13.9389 -13.3299 -13.3299 16.7349 16.7349 18.8254 18.8254 19.7815 19.7815 23.5542 23.5542 24.9838 24.9838 27.4884 27.4884 33.4658 33.4658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.4178-0.0557 ( 778 PWs) bands (ev): -51.9996 -51.9996 -23.3846 -23.3846 -13.8772 -13.8772 -13.3147 -13.3147 16.9768 16.9768 18.7624 18.7624 19.0000 19.0000 24.1182 24.1182 24.7993 24.7993 27.5791 27.5791 34.2639 34.2639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.4178 0.2784 ( 783 PWs) bands (ev): -51.9742 -51.9742 -23.4442 -23.4442 -14.0138 -14.0138 -13.3883 -13.3883 16.7255 16.7255 19.1596 19.1596 20.0310 20.0310 22.9941 22.9941 25.4763 25.4763 27.5447 27.5447 33.1421 33.1421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.4178 0.3897 ( 778 PWs) bands (ev): -51.9569 -51.9569 -23.4831 -23.4831 -14.0626 -14.0626 -13.4894 -13.4894 16.9454 16.9454 19.3988 19.3988 19.9796 19.9796 22.2128 22.2128 27.0999 27.0999 27.5695 27.5695 32.6030 32.6030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.4178-0.7237 ( 779 PWs) bands (ev): -51.9436 -51.9436 -23.5118 -23.5118 -14.0760 -14.0760 -13.5934 -13.5934 17.3837 17.3837 18.7239 18.7239 20.0464 20.0464 22.7285 22.7285 26.4972 26.4972 29.6355 29.6355 31.5207 31.5207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.4178-0.6124 ( 782 PWs) bands (ev): -51.9386 -51.9386 -23.5223 -23.5223 -14.0740 -14.0740 -13.6398 -13.6398 17.9289 17.9289 18.1250 18.1250 19.7585 19.7585 24.0501 24.0501 25.3458 25.3458 30.4074 30.4074 31.6510 31.6510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.3214-0.1113 ( 781 PWs) bands (ev): -52.0161 -52.0161 -23.3368 -23.3368 -13.7569 -13.7569 -13.2441 -13.2441 15.9375 15.9375 19.1869 19.1869 19.4946 19.4946 23.1800 23.1800 24.7807 24.7807 25.3731 25.3731 35.5789 35.5789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.3214 0.0000 ( 782 PWs) bands (ev): -52.0229 -52.0229 -23.3202 -23.3202 -13.7267 -13.7267 -13.2097 -13.2097 15.7720 15.7720 19.0780 19.0780 19.3172 19.3172 23.8505 23.8505 24.4242 24.4242 25.3805 25.3805 36.4627 36.4627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.3214 0.2227 ( 780 PWs) bands (ev): -51.9979 -51.9979 -23.3810 -23.3810 -13.8348 -13.8348 -13.3383 -13.3383 16.3958 16.3958 19.2363 19.2363 19.9605 19.9605 22.5242 22.5242 24.7663 24.7663 25.6499 25.6499 34.7883 34.7883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.3214 0.3340 ( 774 PWs) bands (ev): -51.9739 -51.9739 -23.4385 -23.4385 -13.9320 -13.9320 -13.4630 -13.4630 16.9659 16.9659 19.0732 19.0732 20.2141 20.2141 22.3341 22.3341 25.3667 25.3667 25.9506 25.9506 34.5783 34.5783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.3214 0.4454 ( 774 PWs) bands (ev): -51.9518 -51.9518 -23.4911 -23.4911 -14.0203 -14.0203 -13.5755 -13.5755 17.5095 17.5095 18.4417 18.4417 20.3838 20.3838 22.6872 22.6872 25.4982 25.4982 27.9012 27.9012 33.4071 33.4071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.3214-0.6680 ( 782 PWs) bands (ev): -51.9386 -51.9386 -23.5223 -23.5223 -14.0740 -14.0740 -13.6398 -13.6398 17.9289 17.9289 18.1250 18.1250 19.7585 19.7585 24.0501 24.0501 25.3458 25.3458 30.4074 30.4074 31.6510 31.6510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.2250-0.0557 ( 776 PWs) bands (ev): -52.0443 -52.0443 -23.2597 -23.2597 -13.5466 -13.5466 -13.1562 -13.1562 14.7515 14.7515 19.6129 19.6129 19.8898 19.8898 23.1372 23.1372 23.4412 23.4412 24.5903 24.5903 36.8938 36.8938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.2250 0.1670 ( 776 PWs) bands (ev): -52.0287 -52.0287 -23.2985 -23.2985 -13.5975 -13.5975 -13.2646 -13.2646 15.3417 15.3417 19.8549 19.8549 20.1651 20.1651 22.0326 22.0326 23.2489 23.2489 25.1777 25.1777 36.4671 36.4671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.2250 0.2784 ( 779 PWs) bands (ev): -52.0025 -52.0025 -23.3641 -23.3641 -13.7098 -13.7098 -13.4126 -13.4126 16.2943 16.2943 19.5487 19.5487 20.5671 20.5671 21.6582 21.6582 23.5059 23.5059 25.3854 25.3854 35.7318 35.7318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.2250 0.3897 ( 778 PWs) bands (ev): -51.9738 -51.9738 -23.4360 -23.4360 -13.8756 -13.8756 -13.5192 -13.5192 17.1992 17.1992 18.6806 18.6806 20.7762 20.7762 22.1050 22.1050 24.5364 24.5364 25.8401 25.8401 35.2370 35.2370 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.2250 0.5010 ( 774 PWs) bands (ev): -51.9518 -51.9518 -23.4911 -23.4911 -14.0203 -14.0203 -13.5755 -13.5755 17.5095 17.5095 18.4417 18.4417 20.3838 20.3838 22.6872 22.6872 25.4982 25.4982 27.9012 27.9012 33.4071 33.4071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.2250-0.6124 ( 779 PWs) bands (ev): -51.9436 -51.9436 -23.5118 -23.5118 -14.0760 -14.0760 -13.5934 -13.5934 17.3837 17.3837 18.7239 18.7239 20.0464 20.0464 22.7285 22.7285 26.4972 26.4972 29.6355 29.6355 31.5207 31.5207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.1286 0.0000 ( 772 PWs) bands (ev): -52.0657 -52.0657 -23.2006 -23.2006 -13.3672 -13.3672 -13.1029 -13.1029 13.8693 13.8693 19.9241 19.9241 20.3259 20.3259 22.2182 22.2182 23.4687 23.4687 24.2728 24.2728 36.8362 36.8362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.1286 0.1113 ( 770 PWs) bands (ev): -52.0569 -52.0569 -23.2231 -23.2231 -13.3903 -13.3903 -13.1745 -13.1745 14.2200 14.2200 20.2076 20.2076 20.4326 20.4326 22.0465 22.0465 22.4926 22.4926 24.8568 24.8568 37.6410 37.6410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.1286 0.2227 ( 763 PWs) bands (ev): -52.0334 -52.0334 -23.2837 -23.2837 -13.4887 -13.4887 -13.3232 -13.3232 15.1545 15.1545 20.6127 20.6127 20.6583 20.6583 21.1650 21.1650 22.2152 22.2152 25.2865 25.2865 37.1895 37.1895 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.1286 0.3340 ( 779 PWs) bands (ev): -52.0025 -52.0025 -23.3641 -23.3641 -13.7098 -13.7098 -13.4126 -13.4126 16.2943 16.2943 19.5487 19.5487 20.5671 20.5671 21.6582 21.6582 23.5059 23.5059 25.3854 25.3854 35.7318 35.7318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.1286 0.4454 ( 774 PWs) bands (ev): -51.9739 -51.9739 -23.4385 -23.4385 -13.9320 -13.9320 -13.4630 -13.4630 16.9659 16.9659 19.0732 19.0732 20.2141 20.2141 22.3341 22.3341 25.3667 25.3667 25.9506 25.9506 34.5783 34.5783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.1286 0.5567 ( 778 PWs) bands (ev): -51.9569 -51.9569 -23.4831 -23.4831 -14.0626 -14.0626 -13.4894 -13.4894 16.9454 16.9454 19.3988 19.3988 19.9796 19.9796 22.2128 22.2128 27.0999 27.0999 27.5695 27.5695 32.6030 32.6030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.0321 0.0557 ( 776 PWs) bands (ev): -52.0737 -52.0737 -23.1785 -23.1785 -13.2898 -13.2898 -13.0926 -13.0926 13.5546 13.5546 20.1573 20.1573 20.3179 20.3179 21.9333 21.9333 23.4112 23.4112 24.3345 24.3345 36.9835 36.9835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2615 0.2615 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.0321 0.1670 ( 770 PWs) bands (ev): -52.0569 -52.0569 -23.2231 -23.2231 -13.3903 -13.3903 -13.1745 -13.1745 14.2200 14.2200 20.2076 20.2076 20.4326 20.4326 22.0465 22.0465 22.4926 22.4926 24.8568 24.8568 37.6410 37.6410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.0321 0.2784 ( 776 PWs) bands (ev): -52.0287 -52.0287 -23.2985 -23.2985 -13.5975 -13.5975 -13.2646 -13.2646 15.3417 15.3417 19.8549 19.8549 20.1651 20.1651 22.0326 22.0326 23.2489 23.2489 25.1777 25.1777 36.4671 36.4671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.0321 0.3897 ( 780 PWs) bands (ev): -51.9979 -51.9979 -23.3810 -23.3810 -13.8348 -13.8348 -13.3383 -13.3383 16.3958 16.3958 19.2363 19.2363 19.9605 19.9605 22.5242 22.5242 24.7663 24.7663 25.6499 25.6499 34.7883 34.7883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.0321 0.5010 ( 783 PWs) bands (ev): -51.9742 -51.9742 -23.4442 -23.4442 -14.0138 -14.0138 -13.3883 -13.3883 16.7255 16.7255 19.1596 19.1596 20.0310 20.0310 22.9941 22.9941 25.4763 25.4763 27.5447 27.5447 33.1421 33.1421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.0321 0.6124 ( 781 PWs) bands (ev): -51.9654 -51.9654 -23.4679 -23.4679 -14.0796 -14.0796 -13.4061 -13.4061 16.6970 16.6970 19.1591 19.1591 20.2793 20.2793 22.9171 22.9171 26.2274 26.2274 28.7105 28.7105 31.9204 31.9204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.0964 0.1670 ( 784 PWs) bands (ev): -52.0323 -52.0323 -23.2933 -23.2933 -13.6634 -13.6634 -13.1631 -13.1631 15.1040 15.1040 19.3061 19.3061 20.0695 20.0695 23.5676 23.5676 23.8590 23.8590 24.5215 24.5215 35.8849 35.8850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.0964 0.2784 ( 784 PWs) bands (ev): -52.0122 -52.0122 -23.3486 -23.3486 -13.8130 -13.8130 -13.2239 -13.2239 15.8166 15.8166 19.0490 19.0490 19.9485 19.9485 23.5233 23.5233 24.7214 24.7214 25.4179 25.4179 35.0319 35.0319 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.0964 0.3897 ( 777 PWs) bands (ev): -51.9901 -51.9901 -23.4072 -23.4072 -13.9389 -13.9389 -13.3299 -13.3299 16.7349 16.7349 18.8254 18.8254 19.7815 19.7815 23.5542 23.5542 24.9838 24.9838 27.4884 27.4884 33.4658 33.4658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.0964 0.5010 ( 774 PWs) bands (ev): -51.9733 -51.9733 -23.4508 -23.4508 -14.0165 -14.0165 -13.4312 -13.4312 17.4021 17.4021 18.7575 18.7575 19.7900 19.7900 23.9222 23.9222 24.9646 24.9646 29.8440 29.8440 31.3015 31.3015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.0964 0.6124 ( 772 PWs) bands (ev): -51.9670 -51.9670 -23.4669 -23.4669 -14.0417 -14.0417 -13.4730 -13.4730 17.5439 17.5439 18.8945 18.8945 19.7720 19.7720 24.1960 24.1960 25.0446 25.0446 30.0258 30.0258 31.5164 31.5164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.0964-0.0557 ( 776 PWs) bands (ev): -52.0443 -52.0443 -23.2597 -23.2597 -13.5466 -13.5466 -13.1562 -13.1562 14.7515 14.7515 19.6129 19.6129 19.8898 19.8898 23.1372 23.1372 23.4412 23.4412 24.5903 24.5903 36.8938 36.8938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.1928 0.2227 ( 784 PWs) bands (ev): -52.0122 -52.0122 -23.3486 -23.3486 -13.8130 -13.8130 -13.2239 -13.2239 15.8166 15.8166 19.0490 19.0490 19.9485 19.9485 23.5233 23.5233 24.7214 24.7214 25.4179 25.4179 35.0319 35.0319 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.1928 0.3340 ( 781 PWs) bands (ev): -51.9963 -51.9963 -23.3936 -23.3936 -13.9227 -13.9227 -13.2923 -13.2923 16.5420 16.5420 18.6660 18.6660 19.8671 19.8671 24.1088 24.1088 24.8148 24.8148 27.4558 27.4558 33.8505 33.8505 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.1928 0.4454 ( 784 PWs) bands (ev): -51.9818 -51.9818 -23.4328 -23.4328 -13.9727 -13.9727 -13.4152 -13.4152 17.4069 17.4069 18.5915 18.5915 19.7639 19.7639 24.3843 24.3843 25.0287 25.0287 29.6585 29.6585 31.4324 31.4324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.1928 0.5567 ( 781 PWs) bands (ev): -51.9731 -51.9731 -23.4550 -23.4550 -13.9737 -13.9737 -13.5206 -13.5206 17.7760 17.7760 18.9805 18.9805 19.6896 19.6896 24.6407 24.6407 25.0896 25.0896 29.4762 29.4762 31.7335 31.7335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.1928-0.1113 ( 779 PWs) bands (ev): -52.0242 -52.0242 -23.3124 -23.3124 -13.6749 -13.6749 -13.2335 -13.2335 15.4416 15.4416 19.6425 19.6425 19.9508 19.9508 22.6483 22.6483 23.7556 23.7556 25.0618 25.0618 35.8120 35.8120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.1928-0.0000 ( 776 PWs) bands (ev): -52.0287 -52.0287 -23.2985 -23.2985 -13.5975 -13.5975 -13.2646 -13.2646 15.3417 15.3417 19.8549 19.8549 20.1651 20.1651 22.0326 22.0326 23.2489 23.2489 25.1777 25.1777 36.4671 36.4671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.2893 0.2784 ( 777 PWs) bands (ev): -51.9901 -51.9901 -23.4072 -23.4072 -13.9389 -13.9389 -13.3299 -13.3299 16.7349 16.7349 18.8254 18.8254 19.7815 19.7815 23.5542 23.5542 24.9838 24.9838 27.4884 27.4884 33.4658 33.4658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.2893 0.3897 ( 784 PWs) bands (ev): -51.9818 -51.9818 -23.4328 -23.4328 -13.9727 -13.9727 -13.4152 -13.4152 17.4069 17.4069 18.5915 18.5915 19.7639 19.7639 24.3843 24.3843 25.0287 25.0287 29.6585 29.6585 31.4324 31.4324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.2893 0.5010 ( 778 PWs) bands (ev): -51.9754 -51.9754 -23.4501 -23.4501 -13.9274 -13.9274 -13.5611 -13.5611 18.2099 18.2099 18.6168 18.6168 19.6688 19.6688 24.8411 24.8411 25.1459 25.1459 29.3385 29.3385 31.6633 31.6633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.2893 0.6124 ( 787 PWs) bands (ev): -51.9730 -51.9730 -23.4563 -23.4563 -13.8647 -13.8647 -13.6636 -13.6636 18.3768 18.3768 19.1066 19.1066 19.3997 19.3997 25.0083 25.0083 25.1843 25.1843 28.4646 28.4646 33.1377 33.1377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.2893-0.1670 ( 780 PWs) bands (ev): -51.9979 -51.9979 -23.3810 -23.3810 -13.8348 -13.8348 -13.3383 -13.3383 16.3958 16.3958 19.2363 19.2363 19.9605 19.9605 22.5242 22.5242 24.7663 24.7663 25.6499 25.6499 34.7883 34.7883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.2893-0.0557 ( 779 PWs) bands (ev): -52.0025 -52.0025 -23.3641 -23.3641 -13.7098 -13.7098 -13.4126 -13.4126 16.2943 16.2943 19.5487 19.5487 20.5671 20.5671 21.6582 21.6582 23.5059 23.5059 25.3854 25.3854 35.7318 35.7318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.3857 0.3340 ( 774 PWs) bands (ev): -51.9733 -51.9733 -23.4508 -23.4508 -14.0165 -14.0165 -13.4312 -13.4312 17.4021 17.4021 18.7575 18.7575 19.7900 19.7900 23.9222 23.9222 24.9646 24.9646 29.8440 29.8440 31.3015 31.3015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.3857 0.4454 ( 781 PWs) bands (ev): -51.9731 -51.9731 -23.4550 -23.4550 -13.9737 -13.9737 -13.5206 -13.5206 17.7760 17.7760 18.9805 18.9805 19.6896 19.6896 24.6407 24.6407 25.0896 25.0896 29.4762 29.4762 31.7335 31.7335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.3857 0.5567 ( 787 PWs) bands (ev): -51.9730 -51.9730 -23.4563 -23.4563 -13.8647 -13.8647 -13.6636 -13.6636 18.3768 18.3768 19.1066 19.1066 19.3997 19.3997 25.0083 25.0083 25.1843 25.1843 28.4646 28.4646 33.1377 33.1377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.3857-0.2227 ( 775 PWs) bands (ev): -51.9736 -51.9736 -23.4436 -23.4436 -13.9779 -13.9779 -13.4339 -13.4339 17.2681 17.2681 18.6467 18.6467 20.0220 20.0220 22.9478 22.9478 24.8727 24.8727 27.7416 27.7416 33.3558 33.3558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.3857-0.1113 ( 778 PWs) bands (ev): -51.9738 -51.9738 -23.4360 -23.4360 -13.8756 -13.8756 -13.5192 -13.5192 17.1992 17.1992 18.6806 18.6806 20.7762 20.7762 22.1050 22.1050 24.5364 24.5364 25.8401 25.8401 35.2370 35.2370 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.3857-0.0000 ( 771 PWs) bands (ev): -51.9739 -51.9739 -23.4326 -23.4326 -13.7895 -13.7895 -13.6011 -13.6011 17.1638 17.1638 18.7341 18.7341 21.3913 21.3913 21.9463 21.9463 23.7134 23.7134 25.3220 25.3220 36.1951 36.1951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1196 0.1196 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.4821 0.3897 ( 772 PWs) bands (ev): -51.9670 -51.9670 -23.4669 -23.4669 -14.0417 -14.0417 -13.4730 -13.4730 17.5439 17.5439 18.8945 18.8945 19.7720 19.7720 24.1960 24.1960 25.0446 25.0446 30.0258 30.0258 31.5164 31.5164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.4821 0.5010 ( 781 PWs) bands (ev): -51.9731 -51.9731 -23.4550 -23.4550 -13.9737 -13.9737 -13.5206 -13.5206 17.7760 17.7760 18.9805 18.9805 19.6896 19.6896 24.6407 24.6407 25.0896 25.0896 29.4762 29.4762 31.7335 31.7335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.4821 0.6124 ( 778 PWs) bands (ev): -51.9754 -51.9754 -23.4501 -23.4501 -13.9274 -13.9274 -13.5611 -13.5611 18.2099 18.2099 18.6168 18.6168 19.6688 19.6688 24.8411 24.8411 25.1459 25.1459 29.3385 29.3385 31.6633 31.6633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.4821 0.9464 ( 775 PWs) bands (ev): -51.9591 -51.9591 -23.4806 -23.4806 -14.0624 -14.0624 -13.4894 -13.4894 17.5434 17.5434 18.8219 18.8219 19.6124 19.6124 23.4418 23.4418 25.3131 25.3131 30.0306 30.0306 31.4160 31.4160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.4821-0.1670 ( 774 PWs) bands (ev): -51.9518 -51.9518 -23.4911 -23.4911 -14.0203 -14.0203 -13.5755 -13.5755 17.5095 17.5095 18.4417 18.4417 20.3838 20.3838 22.6872 22.6872 25.4982 25.4982 27.9012 27.9012 33.4071 33.4071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.4821-0.0557 ( 784 PWs) bands (ev): -51.9475 -51.9475 -23.4965 -23.4965 -13.9412 -13.9412 -13.6852 -13.6852 17.5435 17.5435 17.9990 17.9990 21.6839 21.6839 22.4394 22.4394 25.1912 25.1912 26.0350 26.0350 35.4890 35.4890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.5785 0.4454 ( 774 PWs) bands (ev): -51.9733 -51.9733 -23.4508 -23.4508 -14.0165 -14.0165 -13.4312 -13.4312 17.4021 17.4021 18.7575 18.7575 19.7900 19.7900 23.9222 23.9222 24.9646 24.9646 29.8440 29.8440 31.3015 31.3015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.5785 0.5567 ( 784 PWs) bands (ev): -51.9818 -51.9818 -23.4328 -23.4328 -13.9727 -13.9727 -13.4152 -13.4152 17.4069 17.4069 18.5915 18.5915 19.7639 19.7639 24.3843 24.3843 25.0287 25.0287 29.6585 29.6585 31.4324 31.4324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.5785 0.8907 ( 775 PWs) bands (ev): -51.9591 -51.9591 -23.4806 -23.4806 -14.0624 -14.0624 -13.4894 -13.4894 17.5434 17.5434 18.8219 18.8219 19.6124 19.6124 23.4418 23.4418 25.3131 25.3131 30.0306 30.0306 31.4160 31.4160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.5785 1.0021 ( 779 PWs) bands (ev): -51.9436 -51.9436 -23.5118 -23.5118 -14.0760 -14.0760 -13.5934 -13.5934 17.3836 17.3836 18.7239 18.7239 20.0464 20.0464 22.7285 22.7285 26.4972 26.4972 29.6355 29.6355 31.5207 31.5207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.5785-0.1113 ( 781 PWs) bands (ev): -51.9318 -51.9318 -23.5347 -23.5347 -14.0513 -14.0513 -13.7103 -13.7103 17.2775 17.2775 17.9908 17.9908 21.5945 21.5945 22.4183 22.4183 26.9579 26.9579 28.2619 28.2619 32.4543 32.4543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.5785-0.0000 ( 775 PWs) bands (ev): -51.9273 -51.9273 -23.5429 -23.5429 -14.0256 -14.0256 -13.7708 -13.7708 17.3953 17.3953 17.5511 17.5511 21.7155 21.7155 23.6717 23.6717 25.7015 25.7015 28.0365 28.0365 33.2938 33.2938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.3857-0.1113 ( 777 PWs) bands (ev): -51.9901 -51.9901 -23.4072 -23.4072 -13.9389 -13.9389 -13.3299 -13.3299 16.7349 16.7349 18.8254 18.8254 19.7815 19.7815 23.5542 23.5542 24.9838 24.9838 27.4884 27.4884 33.4658 33.4658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.3857 0.0000 ( 781 PWs) bands (ev): -51.9963 -51.9963 -23.3936 -23.3936 -13.9227 -13.9227 -13.2923 -13.2923 16.5420 16.5420 18.6660 18.6660 19.8671 19.8671 24.1088 24.1088 24.8148 24.8148 27.4558 27.4558 33.8505 33.8505 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.3857 0.2227 ( 775 PWs) bands (ev): -51.9736 -51.9736 -23.4436 -23.4436 -13.9779 -13.9779 -13.4339 -13.4339 17.2681 17.2681 18.6467 18.6467 20.0220 20.0220 22.9478 22.9478 24.8727 24.8727 27.7416 27.7416 33.3558 33.3558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.3857 0.3340 ( 774 PWs) bands (ev): -51.9518 -51.9518 -23.4911 -23.4911 -14.0203 -14.0203 -13.5755 -13.5755 17.5095 17.5095 18.4417 18.4417 20.3838 20.3838 22.6872 22.6872 25.4982 25.4982 27.9012 27.9012 33.4071 33.4071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.3857 0.4454 ( 781 PWs) bands (ev): -51.9318 -51.9318 -23.5347 -23.5347 -14.0513 -14.0513 -13.7103 -13.7103 17.2775 17.2775 17.9908 17.9908 21.5945 21.5945 22.4183 22.4183 26.9579 26.9579 28.2619 28.2619 32.4543 32.4543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.3857-0.6680 ( 781 PWs) bands (ev): -51.9198 -51.9198 -23.5604 -23.5604 -14.0659 -14.0659 -13.7926 -13.7926 17.2080 17.2080 17.4867 17.4867 21.5700 21.5700 24.2079 24.2079 26.3421 26.3421 30.2437 30.2437 31.2348 31.2348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.2893-0.0557 ( 784 PWs) bands (ev): -52.0122 -52.0122 -23.3486 -23.3486 -13.8130 -13.8130 -13.2239 -13.2239 15.8166 15.8166 19.0490 19.0490 19.9485 19.9485 23.5233 23.5233 24.7214 24.7214 25.4179 25.4179 35.0319 35.0319 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.2893 0.1670 ( 780 PWs) bands (ev): -51.9979 -51.9979 -23.3810 -23.3810 -13.8348 -13.8348 -13.3383 -13.3383 16.3958 16.3958 19.2363 19.2363 19.9605 19.9605 22.5242 22.5242 24.7663 24.7663 25.6499 25.6499 34.7883 34.7883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.2893 0.2784 ( 778 PWs) bands (ev): -51.9738 -51.9738 -23.4360 -23.4360 -13.8756 -13.8756 -13.5192 -13.5192 17.1992 17.1992 18.6806 18.6806 20.7762 20.7762 22.1050 22.1050 24.5364 24.5364 25.8401 25.8401 35.2370 35.2370 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.2893 0.3897 ( 784 PWs) bands (ev): -51.9475 -51.9475 -23.4965 -23.4965 -13.9412 -13.9412 -13.6852 -13.6852 17.5435 17.5435 17.9990 17.9990 21.6839 21.6839 22.4394 22.4394 25.1912 25.1912 26.0350 26.0350 35.4890 35.4890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.2893 0.5010 ( 775 PWs) bands (ev): -51.9273 -51.9273 -23.5429 -23.5429 -14.0256 -14.0256 -13.7708 -13.7708 17.3953 17.3953 17.5511 17.5511 21.7155 21.7155 23.6717 23.6717 25.7015 25.7015 28.0365 28.0365 33.2938 33.2938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.2893-0.6124 ( 781 PWs) bands (ev): -51.9198 -51.9198 -23.5604 -23.5604 -14.0659 -14.0659 -13.7926 -13.7926 17.2080 17.2080 17.4867 17.4867 21.5700 21.5700 24.2079 24.2079 26.3421 26.3421 30.2437 30.2437 31.2348 31.2348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.1928 0.0000 ( 784 PWs) bands (ev): -52.0323 -52.0323 -23.2933 -23.2933 -13.6634 -13.6634 -13.1631 -13.1631 15.1040 15.1040 19.3061 19.3061 20.0695 20.0695 23.5676 23.5676 23.8590 23.8590 24.5215 24.5215 35.8849 35.8849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.1928 0.1113 ( 779 PWs) bands (ev): -52.0242 -52.0242 -23.3124 -23.3124 -13.6749 -13.6749 -13.2335 -13.2335 15.4416 15.4416 19.6425 19.6425 19.9508 19.9508 22.6483 22.6483 23.7556 23.7556 25.0618 25.0618 35.8120 35.8120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.1928 0.2227 ( 779 PWs) bands (ev): -52.0025 -52.0025 -23.3641 -23.3641 -13.7098 -13.7098 -13.4126 -13.4126 16.2943 16.2943 19.5487 19.5487 20.5671 20.5671 21.6582 21.6582 23.5059 23.5059 25.3854 25.3854 35.7318 35.7318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.1928 0.3340 ( 771 PWs) bands (ev): -51.9739 -51.9739 -23.4326 -23.4326 -13.7895 -13.7895 -13.6011 -13.6011 17.1638 17.1638 18.7341 18.7341 21.3913 21.3913 21.9463 21.9463 23.7134 23.7134 25.3220 25.3220 36.1951 36.1951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1196 0.1196 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.1928 0.4454 ( 784 PWs) bands (ev): -51.9475 -51.9475 -23.4965 -23.4965 -13.9412 -13.9412 -13.6852 -13.6852 17.5435 17.5435 17.9990 17.9990 21.6839 21.6839 22.4394 22.4394 25.1912 25.1912 26.0350 26.0350 35.4890 35.4890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.1928 0.5567 ( 781 PWs) bands (ev): -51.9318 -51.9318 -23.5347 -23.5347 -14.0513 -14.0513 -13.7103 -13.7103 17.2775 17.2775 17.9908 17.9908 21.5945 21.5945 22.4183 22.4183 26.9579 26.9579 28.2619 28.2619 32.4543 32.4543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.0964 0.0557 ( 776 PWs) bands (ev): -52.0443 -52.0443 -23.2597 -23.2597 -13.5466 -13.5466 -13.1562 -13.1562 14.7515 14.7515 19.6129 19.6129 19.8898 19.8898 23.1372 23.1372 23.4412 23.4412 24.5903 24.5903 36.8938 36.8938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.0964 0.1670 ( 776 PWs) bands (ev): -52.0287 -52.0287 -23.2985 -23.2985 -13.5975 -13.5975 -13.2646 -13.2646 15.3417 15.3417 19.8549 19.8549 20.1651 20.1651 22.0326 22.0326 23.2489 23.2489 25.1777 25.1777 36.4671 36.4671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.0964 0.2784 ( 779 PWs) bands (ev): -52.0025 -52.0025 -23.3641 -23.3641 -13.7098 -13.7098 -13.4126 -13.4126 16.2943 16.2943 19.5487 19.5487 20.5671 20.5671 21.6582 21.6582 23.5059 23.5059 25.3854 25.3854 35.7318 35.7318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.0964 0.3897 ( 778 PWs) bands (ev): -51.9738 -51.9738 -23.4360 -23.4360 -13.8756 -13.8756 -13.5192 -13.5192 17.1992 17.1992 18.6806 18.6806 20.7762 20.7762 22.1050 22.1050 24.5364 24.5364 25.8401 25.8401 35.2370 35.2370 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.0964 0.5010 ( 774 PWs) bands (ev): -51.9518 -51.9518 -23.4911 -23.4911 -14.0203 -14.0203 -13.5755 -13.5755 17.5095 17.5095 18.4417 18.4417 20.3838 20.3838 22.6872 22.6872 25.4982 25.4982 27.9012 27.9012 33.4071 33.4071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.0964 0.6124 ( 779 PWs) bands (ev): -51.9436 -51.9436 -23.5118 -23.5118 -14.0760 -14.0760 -13.5934 -13.5934 17.3837 17.3837 18.7239 18.7239 20.0464 20.0464 22.7285 22.7285 26.4972 26.4972 29.6355 29.6355 31.5207 31.5207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.0000 0.1113 ( 776 PWs) bands (ev): -52.0443 -52.0443 -23.2597 -23.2597 -13.5466 -13.5466 -13.1562 -13.1562 14.7515 14.7515 19.6129 19.6129 19.8898 19.8898 23.1372 23.1372 23.4412 23.4412 24.5903 24.5903 36.8937 36.8938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.0000 0.2227 ( 779 PWs) bands (ev): -52.0242 -52.0242 -23.3124 -23.3124 -13.6749 -13.6749 -13.2335 -13.2335 15.4416 15.4416 19.6425 19.6425 19.9508 19.9508 22.6483 22.6483 23.7556 23.7556 25.0618 25.0618 35.8120 35.8120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.0000 0.3340 ( 780 PWs) bands (ev): -51.9979 -51.9979 -23.3810 -23.3810 -13.8348 -13.8348 -13.3383 -13.3383 16.3958 16.3958 19.2363 19.2363 19.9605 19.9605 22.5242 22.5242 24.7663 24.7663 25.6499 25.6499 34.7883 34.7883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.0000 0.4454 ( 775 PWs) bands (ev): -51.9736 -51.9736 -23.4436 -23.4436 -13.9779 -13.9779 -13.4339 -13.4339 17.2681 17.2681 18.6467 18.6467 20.0220 20.0220 22.9478 22.9478 24.8727 24.8727 27.7416 27.7416 33.3558 33.3558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.0000 0.5567 ( 775 PWs) bands (ev): -51.9591 -51.9591 -23.4806 -23.4806 -14.0624 -14.0624 -13.4894 -13.4894 17.5434 17.5434 18.8219 18.8219 19.6124 19.6124 23.4418 23.4418 25.3131 25.3131 30.0306 30.0306 31.4160 31.4160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.0000-0.0000 ( 772 PWs) bands (ev): -52.0517 -52.0517 -23.2399 -23.2399 -13.4964 -13.4964 -13.1289 -13.1289 14.5054 14.5054 19.6665 19.6665 19.6700 19.6700 23.3283 23.3283 23.7812 23.7812 24.1745 24.1745 37.5623 37.5623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.1286 0.2227 ( 782 PWs) bands (ev): -52.0015 -52.0015 -23.3791 -23.3791 -13.9216 -13.9216 -13.2167 -13.2167 15.7767 15.7767 18.7976 18.7976 20.7614 20.7614 23.9399 23.9399 24.7171 24.7171 25.9664 25.9664 34.1725 34.1725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.1286 0.3340 ( 786 PWs) bands (ev): -51.9875 -51.9875 -23.4167 -23.4167 -14.0083 -14.0083 -13.2742 -13.2742 16.1243 16.1243 18.6778 18.6778 20.9851 20.9851 23.9065 23.9065 25.0190 25.0190 27.3507 27.3507 33.1857 33.1857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.1286 0.4454 ( 774 PWs) bands (ev): -51.9746 -51.9746 -23.4488 -23.4488 -14.0439 -14.0439 -13.3813 -13.3813 16.8308 16.8308 18.6971 18.6971 20.5551 20.5551 23.8325 23.8325 25.2284 25.2284 29.3162 29.3162 31.5153 31.5153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.1286 0.5567 ( 772 PWs) bands (ev): -51.9670 -51.9670 -23.4669 -23.4669 -14.0417 -14.0417 -13.4730 -13.4730 17.5439 17.5439 18.8945 18.8945 19.7720 19.7720 24.1960 24.1960 25.0446 25.0446 30.0258 30.0258 31.5164 31.5164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.1286-0.1113 ( 784 PWs) bands (ev): -52.0122 -52.0122 -23.3486 -23.3486 -13.8130 -13.8130 -13.2239 -13.2239 15.8166 15.8166 19.0490 19.0490 19.9485 19.9485 23.5233 23.5233 24.7214 24.7214 25.4179 25.4179 35.0319 35.0319 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.1286-0.0000 ( 781 PWs) bands (ev): -52.0161 -52.0161 -23.3368 -23.3368 -13.7569 -13.7569 -13.2441 -13.2441 15.9375 15.9375 19.1869 19.1869 19.4946 19.4946 23.1800 23.1800 24.7807 24.7807 25.3731 25.3731 35.5789 35.5789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.2250 0.2784 ( 786 PWs) bands (ev): -51.9875 -51.9875 -23.4167 -23.4167 -14.0083 -14.0083 -13.2742 -13.2742 16.1243 16.1243 18.6778 18.6778 20.9851 20.9851 23.9065 23.9065 25.0190 25.0190 27.3507 27.3507 33.1857 33.1857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.2250 0.3897 ( 780 PWs) bands (ev): -51.9805 -51.9805 -23.4370 -23.4370 -14.0351 -14.0351 -13.3424 -13.3424 16.5947 16.5947 18.4549 18.4549 21.1284 21.1284 24.2724 24.2724 25.0233 25.0233 29.0376 29.0376 31.6532 31.6532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.2250 0.5010 ( 780 PWs) bands (ev): -51.9751 -51.9751 -23.4504 -23.4504 -14.0046 -14.0046 -13.4563 -13.4563 17.3791 17.3791 18.5316 18.5316 20.4779 20.4779 24.4936 24.4936 25.1150 25.1150 30.0332 30.0332 30.7595 30.7595 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.2250 0.6124 ( 781 PWs) bands (ev): -51.9731 -51.9731 -23.4550 -23.4550 -13.9737 -13.9737 -13.5206 -13.5206 17.7760 17.7760 18.9805 18.9805 19.6896 19.6896 24.6407 24.6407 25.0896 25.0896 29.4762 29.4762 31.7335 31.7335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.2250-0.1670 ( 779 PWs) bands (ev): -51.9940 -51.9940 -23.3951 -23.3951 -13.9247 -13.9247 -13.2848 -13.2848 16.1235 16.1235 19.1589 19.1589 20.2040 20.2040 23.2878 23.2878 25.1603 25.1603 25.8995 25.8995 34.0920 34.0920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.2250-0.0557 ( 780 PWs) bands (ev): -51.9979 -51.9979 -23.3810 -23.3810 -13.8348 -13.8348 -13.3383 -13.3383 16.3958 16.3958 19.2363 19.2363 19.9605 19.9605 22.5242 22.5242 24.7663 24.7663 25.6499 25.6499 34.7883 34.7883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.3214 0.3340 ( 774 PWs) bands (ev): -51.9746 -51.9746 -23.4488 -23.4488 -14.0439 -14.0439 -13.3813 -13.3813 16.8308 16.8308 18.6971 18.6971 20.5551 20.5551 23.8325 23.8325 25.2284 25.2284 29.3162 29.3162 31.5153 31.5153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.3214 0.4454 ( 780 PWs) bands (ev): -51.9751 -51.9751 -23.4504 -23.4504 -14.0046 -14.0046 -13.4563 -13.4563 17.3791 17.3791 18.5316 18.5316 20.4779 20.4779 24.4936 24.4936 25.1150 25.1150 30.0332 30.0332 30.7595 30.7595 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.3214 0.5567 ( 778 PWs) bands (ev): -51.9754 -51.9754 -23.4501 -23.4501 -13.9274 -13.9274 -13.5611 -13.5611 18.2099 18.2099 18.6168 18.6168 19.6688 19.6688 24.8411 24.8411 25.1459 25.1459 29.3385 29.3385 31.6633 31.6633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.3214-0.2227 ( 783 PWs) bands (ev): -51.9742 -51.9742 -23.4442 -23.4442 -14.0138 -14.0138 -13.3883 -13.3883 16.7255 16.7255 19.1596 19.1596 20.0310 20.0310 22.9941 22.9941 25.4763 25.4763 27.5447 27.5447 33.1421 33.1421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.3214-0.1113 ( 774 PWs) bands (ev): -51.9739 -51.9739 -23.4385 -23.4385 -13.9320 -13.9320 -13.4630 -13.4630 16.9659 16.9659 19.0732 19.0732 20.2141 20.2141 22.3341 22.3341 25.3667 25.3667 25.9506 25.9506 34.5783 34.5783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.3214-0.0000 ( 778 PWs) bands (ev): -51.9738 -51.9738 -23.4360 -23.4360 -13.8756 -13.8756 -13.5192 -13.5192 17.1992 17.1992 18.6806 18.6806 20.7762 20.7762 22.1050 22.1050 24.5364 24.5364 25.8401 25.8401 35.2370 35.2370 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.4178 0.3897 ( 772 PWs) bands (ev): -51.9670 -51.9670 -23.4669 -23.4669 -14.0417 -14.0417 -13.4730 -13.4730 17.5439 17.5439 18.8945 18.8945 19.7720 19.7720 24.1960 24.1960 25.0446 25.0446 30.0258 30.0258 31.5164 31.5164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.4178 0.5010 ( 781 PWs) bands (ev): -51.9731 -51.9731 -23.4550 -23.4550 -13.9737 -13.9737 -13.5206 -13.5206 17.7760 17.7760 18.9805 18.9805 19.6896 19.6896 24.6407 24.6407 25.0896 25.0896 29.4762 29.4762 31.7335 31.7335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.4178 0.6124 ( 778 PWs) bands (ev): -51.9754 -51.9754 -23.4501 -23.4501 -13.9274 -13.9274 -13.5611 -13.5611 18.2099 18.2099 18.6168 18.6168 19.6688 19.6688 24.8411 24.8411 25.1459 25.1459 29.3385 29.3385 31.6633 31.6633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.4178 0.9464 ( 775 PWs) bands (ev): -51.9591 -51.9591 -23.4806 -23.4806 -14.0624 -14.0624 -13.4894 -13.4894 17.5434 17.5434 18.8219 18.8219 19.6124 19.6124 23.4418 23.4418 25.3131 25.3131 30.0306 30.0306 31.4160 31.4160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.4178-0.1670 ( 774 PWs) bands (ev): -51.9518 -51.9518 -23.4911 -23.4911 -14.0203 -14.0203 -13.5755 -13.5755 17.5095 17.5095 18.4417 18.4417 20.3838 20.3838 22.6872 22.6872 25.4982 25.4982 27.9012 27.9012 33.4071 33.4071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.4178-0.0557 ( 784 PWs) bands (ev): -51.9475 -51.9475 -23.4965 -23.4965 -13.9412 -13.9412 -13.6852 -13.6852 17.5435 17.5435 17.9990 17.9990 21.6839 21.6839 22.4394 22.4394 25.1912 25.1912 26.0350 26.0350 35.4890 35.4890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.5143 0.4454 ( 772 PWs) bands (ev): -51.9670 -51.9670 -23.4669 -23.4669 -14.0417 -14.0417 -13.4730 -13.4730 17.5439 17.5439 18.8945 18.8945 19.7720 19.7720 24.1960 24.1960 25.0446 25.0446 30.0258 30.0258 31.5164 31.5164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.5143 0.5567 ( 780 PWs) bands (ev): -51.9751 -51.9751 -23.4504 -23.4504 -14.0046 -14.0046 -13.4563 -13.4563 17.3791 17.3791 18.5316 18.5316 20.4779 20.4779 24.4936 24.4936 25.1150 25.1150 30.0332 30.0332 30.7595 30.7595 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.5143 0.8907 ( 775 PWs) bands (ev): -51.9534 -51.9534 -23.4939 -23.4939 -14.0760 -14.0760 -13.5322 -13.5322 18.2564 18.2564 18.6903 18.6903 18.9096 18.9096 24.3705 24.3705 24.8212 24.8212 30.2385 30.2385 32.6847 32.6847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.5143 1.0021 ( 782 PWs) bands (ev): -51.9386 -51.9386 -23.5223 -23.5223 -14.0740 -14.0740 -13.6398 -13.6398 17.9289 17.9289 18.1250 18.1250 19.7585 19.7585 24.0501 24.0501 25.3458 25.3458 30.4074 30.4074 31.6510 31.6510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.5143-0.1113 ( 775 PWs) bands (ev): -51.9273 -51.9273 -23.5429 -23.5429 -14.0256 -14.0256 -13.7708 -13.7708 17.3953 17.3953 17.5511 17.5511 21.7155 21.7155 23.6717 23.6717 25.7015 25.7015 28.0365 28.0365 33.2938 33.2938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.5143-0.0000 ( 783 PWs) bands (ev): -51.9231 -51.9231 -23.5506 -23.5506 -13.9676 -13.9676 -13.8602 -13.8602 17.2107 17.2107 17.3332 17.3332 23.0749 23.0749 23.7853 23.7853 25.4703 25.4703 26.4852 26.4852 34.3400 34.3400 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.6107 0.5010 ( 774 PWs) bands (ev): -51.9746 -51.9746 -23.4488 -23.4488 -14.0439 -14.0439 -13.3813 -13.3813 16.8308 16.8308 18.6971 18.6971 20.5551 20.5551 23.8325 23.8325 25.2284 25.2284 29.3162 29.3162 31.5153 31.5153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.6107 0.6124 ( 780 PWs) bands (ev): -51.9805 -51.9805 -23.4370 -23.4370 -14.0351 -14.0351 -13.3424 -13.3424 16.5947 16.5947 18.4549 18.4549 21.1284 21.1284 24.2724 24.2724 25.0233 25.0233 29.0376 29.0376 31.6532 31.6532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.6107 0.8351 ( 775 PWs) bands (ev): -51.9591 -51.9591 -23.4806 -23.4806 -14.0624 -14.0624 -13.4894 -13.4894 17.5434 17.5434 18.8219 18.8219 19.6124 19.6124 23.4418 23.4418 25.3131 25.3131 30.0306 30.0306 31.4160 31.4160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.6107 0.9464 ( 782 PWs) bands (ev): -51.9386 -51.9386 -23.5223 -23.5223 -14.0740 -14.0740 -13.6398 -13.6398 17.9289 17.9289 18.1250 18.1250 19.7585 19.7585 24.0501 24.0501 25.3458 25.3458 30.4074 30.4074 31.6510 31.6510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.6107 1.0577 ( 781 PWs) bands (ev): -51.9198 -51.9198 -23.5604 -23.5604 -14.0659 -14.0659 -13.7926 -13.7926 17.2080 17.2080 17.4867 17.4867 21.5700 21.5700 24.2079 24.2079 26.3421 26.3421 30.2437 30.2437 31.2348 31.2348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.6107-0.0557 ( 783 PWs) bands (ev): -51.9086 -51.9086 -23.5831 -23.5831 -14.0369 -14.0369 -13.9059 -13.9059 16.8209 16.8209 16.9958 16.9958 23.6125 23.6125 24.3529 24.3529 26.7518 26.7518 28.5151 28.5151 31.8805 31.8806 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.3536-0.0557 ( 786 PWs) bands (ev): -51.9875 -51.9875 -23.4167 -23.4167 -14.0083 -14.0083 -13.2742 -13.2742 16.1243 16.1243 18.6778 18.6778 20.9851 20.9851 23.9065 23.9065 25.0190 25.0190 27.3507 27.3507 33.1857 33.1857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.3536 0.1670 ( 783 PWs) bands (ev): -51.9742 -51.9742 -23.4442 -23.4442 -14.0138 -14.0138 -13.3883 -13.3883 16.7255 16.7255 19.1596 19.1596 20.0310 20.0310 22.9941 22.9941 25.4763 25.4763 27.5447 27.5447 33.1421 33.1421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.3536 0.2784 ( 774 PWs) bands (ev): -51.9518 -51.9518 -23.4911 -23.4911 -14.0203 -14.0203 -13.5755 -13.5755 17.5095 17.5095 18.4417 18.4417 20.3838 20.3838 22.6872 22.6872 25.4982 25.4982 27.9012 27.9012 33.4071 33.4071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.3536 0.3897 ( 775 PWs) bands (ev): -51.9273 -51.9273 -23.5429 -23.5429 -14.0256 -14.0256 -13.7708 -13.7708 17.3953 17.3953 17.5511 17.5511 21.7155 21.7155 23.6717 23.6717 25.7015 25.7015 28.0365 28.0365 33.2938 33.2938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.3536 0.5010 ( 783 PWs) bands (ev): -51.9086 -51.9086 -23.5831 -23.5831 -14.0369 -14.0369 -13.9059 -13.9059 16.8209 16.8209 16.9958 16.9958 23.6125 23.6125 24.3529 24.3529 26.7518 26.7518 28.5151 28.5151 31.8806 31.8806 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.3536-0.6124 ( 784 PWs) bands (ev): -51.9016 -51.9016 -23.5981 -23.5981 -14.0508 -14.0508 -13.9451 -13.9451 16.6723 16.6723 16.7041 16.7041 23.8879 23.8879 26.1168 26.1168 26.2255 26.2255 29.7425 29.7425 31.4039 31.4039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.2571 0.0000 ( 782 PWs) bands (ev): -52.0015 -52.0015 -23.3791 -23.3791 -13.9216 -13.9216 -13.2167 -13.2167 15.7767 15.7767 18.7976 18.7976 20.7614 20.7614 23.9399 23.9399 24.7171 24.7171 25.9664 25.9664 34.1725 34.1725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.2571 0.1113 ( 779 PWs) bands (ev): -51.9940 -51.9940 -23.3951 -23.3951 -13.9247 -13.9247 -13.2848 -13.2848 16.1235 16.1235 19.1589 19.1589 20.2040 20.2040 23.2877 23.2877 25.1603 25.1603 25.8995 25.8995 34.0920 34.0920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.2571 0.2227 ( 774 PWs) bands (ev): -51.9739 -51.9739 -23.4385 -23.4385 -13.9320 -13.9320 -13.4630 -13.4630 16.9659 16.9659 19.0732 19.0732 20.2141 20.2141 22.3341 22.3341 25.3667 25.3667 25.9506 25.9506 34.5783 34.5783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.2571 0.3340 ( 784 PWs) bands (ev): -51.9475 -51.9475 -23.4965 -23.4965 -13.9412 -13.9412 -13.6852 -13.6852 17.5435 17.5435 17.9990 17.9990 21.6839 21.6839 22.4394 22.4394 25.1912 25.1912 26.0350 26.0350 35.4890 35.4890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.2571 0.4454 ( 783 PWs) bands (ev): -51.9231 -51.9231 -23.5506 -23.5506 -13.9676 -13.9676 -13.8602 -13.8602 17.2107 17.2107 17.3332 17.3332 23.0749 23.0749 23.7853 23.7853 25.4703 25.4703 26.4852 26.4852 34.3400 34.3400 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.2571 0.5567 ( 783 PWs) bands (ev): -51.9086 -51.9086 -23.5831 -23.5831 -14.0369 -14.0369 -13.9059 -13.9059 16.8209 16.8209 16.9958 16.9958 23.6125 23.6125 24.3529 24.3529 26.7518 26.7518 28.5151 28.5151 31.8805 31.8805 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.1607 0.0557 ( 784 PWs) bands (ev): -52.0122 -52.0122 -23.3486 -23.3486 -13.8130 -13.8130 -13.2239 -13.2239 15.8166 15.8166 19.0490 19.0490 19.9485 19.9485 23.5233 23.5233 24.7214 24.7214 25.4179 25.4179 35.0319 35.0319 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.1607 0.1670 ( 780 PWs) bands (ev): -51.9979 -51.9979 -23.3810 -23.3810 -13.8348 -13.8348 -13.3383 -13.3383 16.3958 16.3958 19.2363 19.2363 19.9605 19.9605 22.5242 22.5242 24.7663 24.7663 25.6499 25.6499 34.7883 34.7883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.1607 0.2784 ( 778 PWs) bands (ev): -51.9738 -51.9738 -23.4360 -23.4360 -13.8756 -13.8756 -13.5192 -13.5192 17.1992 17.1992 18.6806 18.6806 20.7762 20.7762 22.1050 22.1050 24.5364 24.5364 25.8401 25.8401 35.2370 35.2370 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.1607 0.3897 ( 784 PWs) bands (ev): -51.9475 -51.9475 -23.4965 -23.4965 -13.9412 -13.9412 -13.6852 -13.6852 17.5435 17.5435 17.9990 17.9990 21.6839 21.6839 22.4394 22.4394 25.1912 25.1912 26.0350 26.0350 35.4890 35.4890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.1607 0.5010 ( 775 PWs) bands (ev): -51.9273 -51.9273 -23.5429 -23.5429 -14.0256 -14.0256 -13.7708 -13.7708 17.3953 17.3953 17.5511 17.5511 21.7155 21.7155 23.6717 23.6717 25.7015 25.7015 28.0365 28.0365 33.2938 33.2938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.1607 0.6124 ( 781 PWs) bands (ev): -51.9198 -51.9198 -23.5604 -23.5604 -14.0659 -14.0659 -13.7926 -13.7926 17.2080 17.2080 17.4867 17.4867 21.5700 21.5700 24.2079 24.2079 26.3421 26.3421 30.2437 30.2437 31.2348 31.2348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.0643 0.1113 ( 781 PWs) bands (ev): -52.0161 -52.0161 -23.3368 -23.3368 -13.7569 -13.7569 -13.2441 -13.2441 15.9375 15.9375 19.1869 19.1869 19.4946 19.4946 23.1800 23.1800 24.7807 24.7807 25.3731 25.3731 35.5789 35.5789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.0643 0.2227 ( 780 PWs) bands (ev): -51.9979 -51.9979 -23.3810 -23.3810 -13.8348 -13.8348 -13.3383 -13.3383 16.3958 16.3958 19.2363 19.2363 19.9605 19.9605 22.5242 22.5242 24.7663 24.7663 25.6499 25.6499 34.7883 34.7883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.0643 0.3340 ( 774 PWs) bands (ev): -51.9739 -51.9739 -23.4385 -23.4385 -13.9320 -13.9320 -13.4630 -13.4630 16.9659 16.9659 19.0732 19.0732 20.2141 20.2141 22.3341 22.3341 25.3667 25.3667 25.9506 25.9506 34.5783 34.5783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.0643 0.4454 ( 774 PWs) bands (ev): -51.9518 -51.9518 -23.4911 -23.4911 -14.0203 -14.0203 -13.5755 -13.5755 17.5095 17.5095 18.4417 18.4417 20.3838 20.3838 22.6872 22.6872 25.4982 25.4982 27.9012 27.9012 33.4071 33.4071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.0643 0.5567 ( 782 PWs) bands (ev): -51.9386 -51.9386 -23.5223 -23.5223 -14.0740 -14.0740 -13.6398 -13.6398 17.9289 17.9289 18.1250 18.1250 19.7585 19.7585 24.0501 24.0501 25.3458 25.3458 30.4074 30.4074 31.6510 31.6510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.0643-0.0000 ( 782 PWs) bands (ev): -52.0229 -52.0229 -23.3202 -23.3202 -13.7267 -13.7267 -13.2097 -13.2097 15.7720 15.7720 19.0780 19.0780 19.3172 19.3172 23.8505 23.8505 24.4242 24.4242 25.3805 25.3805 36.4628 36.4628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.0321 0.1670 ( 784 PWs) bands (ev): -52.0122 -52.0122 -23.3486 -23.3486 -13.8130 -13.8130 -13.2239 -13.2239 15.8166 15.8166 19.0490 19.0490 19.9485 19.9485 23.5233 23.5233 24.7214 24.7214 25.4179 25.4179 35.0319 35.0319 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.0321 0.2784 ( 779 PWs) bands (ev): -51.9940 -51.9940 -23.3951 -23.3951 -13.9247 -13.9247 -13.2848 -13.2848 16.1235 16.1235 19.1589 19.1589 20.2040 20.2040 23.2878 23.2878 25.1603 25.1603 25.8995 25.8995 34.0920 34.0920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.0321 0.3897 ( 783 PWs) bands (ev): -51.9742 -51.9742 -23.4442 -23.4442 -14.0138 -14.0138 -13.3883 -13.3883 16.7255 16.7255 19.1596 19.1596 20.0310 20.0310 22.9941 22.9941 25.4763 25.4763 27.5447 27.5447 33.1421 33.1421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.0321 0.5010 ( 775 PWs) bands (ev): -51.9591 -51.9591 -23.4806 -23.4806 -14.0624 -14.0624 -13.4894 -13.4894 17.5434 17.5434 18.8219 18.8219 19.6124 19.6124 23.4418 23.4418 25.3131 25.3131 30.0306 30.0306 31.4160 31.4160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.0321 0.6124 ( 775 PWs) bands (ev): -51.9534 -51.9534 -23.4939 -23.4939 -14.0760 -14.0760 -13.5322 -13.5322 18.2564 18.2564 18.6903 18.6903 18.9096 18.9096 24.3705 24.3705 24.8212 24.8212 30.2385 30.2385 32.6846 32.6847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.0321-0.0557 ( 782 PWs) bands (ev): -52.0229 -52.0229 -23.3202 -23.3202 -13.7267 -13.7267 -13.2097 -13.2097 15.7720 15.7720 19.0780 19.0780 19.3172 19.3172 23.8505 23.8505 24.4242 24.4242 25.3805 25.3805 36.4627 36.4627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.1607 0.2784 ( 794 PWs) bands (ev): -51.9831 -51.9831 -23.4305 -23.4305 -14.0694 -14.0694 -13.2480 -13.2480 15.8451 15.8451 18.5191 18.5191 22.1028 22.1028 24.0412 24.0412 24.9525 24.9525 27.6234 27.6234 32.8507 32.8507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.1607 0.3897 ( 782 PWs) bands (ev): -51.9783 -51.9783 -23.4421 -23.4421 -14.0794 -14.0794 -13.2926 -13.2926 16.1125 16.1125 18.5488 18.5488 21.7767 21.7767 23.8957 23.8957 25.2551 25.2551 28.3244 28.3244 32.2035 32.2035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.1607 0.5010 ( 774 PWs) bands (ev): -51.9746 -51.9746 -23.4488 -23.4488 -14.0439 -14.0439 -13.3813 -13.3813 16.8308 16.8308 18.6971 18.6971 20.5551 20.5551 23.8325 23.8325 25.2284 25.2284 29.3162 29.3162 31.5153 31.5153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.1607 0.6124 ( 774 PWs) bands (ev): -51.9733 -51.9733 -23.4508 -23.4508 -14.0165 -14.0165 -13.4312 -13.4312 17.4021 17.4021 18.7575 18.7575 19.7900 19.7900 23.9222 23.9222 24.9646 24.9646 29.8440 29.8440 31.3015 31.3015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.1607-0.1670 ( 786 PWs) bands (ev): -51.9875 -51.9875 -23.4167 -23.4167 -14.0083 -14.0083 -13.2742 -13.2742 16.1243 16.1243 18.6778 18.6778 20.9851 20.9851 23.9065 23.9065 25.0190 25.0190 27.3507 27.3507 33.1857 33.1857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.1607-0.0557 ( 777 PWs) bands (ev): -51.9901 -51.9901 -23.4072 -23.4072 -13.9389 -13.9389 -13.3299 -13.3299 16.7349 16.7349 18.8254 18.8254 19.7815 19.7815 23.5542 23.5542 24.9838 24.9838 27.4884 27.4884 33.4658 33.4658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.2571 0.3340 ( 782 PWs) bands (ev): -51.9783 -51.9783 -23.4421 -23.4421 -14.0794 -14.0794 -13.2926 -13.2926 16.1125 16.1125 18.5488 18.5488 21.7767 21.7767 23.8957 23.8957 25.2551 25.2551 28.3244 28.3244 32.2035 32.2035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.2571 0.4454 ( 780 PWs) bands (ev): -51.9805 -51.9805 -23.4370 -23.4370 -14.0351 -14.0351 -13.3424 -13.3424 16.5947 16.5947 18.4549 18.4549 21.1284 21.1284 24.2724 24.2724 25.0233 25.0233 29.0376 29.0376 31.6532 31.6532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.2571 0.5567 ( 784 PWs) bands (ev): -51.9818 -51.9818 -23.4328 -23.4328 -13.9727 -13.9727 -13.4152 -13.4152 17.4069 17.4069 18.5915 18.5915 19.7639 19.7639 24.3843 24.3843 25.0287 25.0287 29.6585 29.6585 31.4324 31.4324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.2571-0.2227 ( 784 PWs) bands (ev): -51.9760 -51.9760 -23.4446 -23.4446 -14.0681 -14.0681 -13.3145 -13.3145 16.1782 16.1782 18.8925 18.8925 21.0401 21.0401 23.3449 23.3449 25.9366 25.9366 27.5435 27.5435 32.7362 32.7362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.2571-0.1113 ( 783 PWs) bands (ev): -51.9742 -51.9742 -23.4442 -23.4442 -14.0138 -14.0138 -13.3883 -13.3883 16.7255 16.7255 19.1596 19.1596 20.0310 20.0310 22.9941 22.9941 25.4763 25.4763 27.5447 27.5447 33.1421 33.1421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.2571-0.0000 ( 775 PWs) bands (ev): -51.9736 -51.9736 -23.4436 -23.4436 -13.9779 -13.9779 -13.4339 -13.4339 17.2681 17.2681 18.6467 18.6467 20.0220 20.0220 22.9478 22.9478 24.8727 24.8727 27.7416 27.7416 33.3558 33.3558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.3536 0.3897 ( 774 PWs) bands (ev): -51.9746 -51.9746 -23.4488 -23.4488 -14.0439 -14.0439 -13.3813 -13.3813 16.8308 16.8308 18.6971 18.6971 20.5551 20.5551 23.8325 23.8325 25.2284 25.2284 29.3162 29.3162 31.5153 31.5153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.3536 0.5010 ( 784 PWs) bands (ev): -51.9818 -51.9818 -23.4328 -23.4328 -13.9727 -13.9727 -13.4152 -13.4152 17.4069 17.4069 18.5915 18.5915 19.7639 19.7639 24.3843 24.3843 25.0287 25.0287 29.6585 29.6585 31.4324 31.4324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.3536 0.6124 ( 784 PWs) bands (ev): -51.9844 -51.9844 -23.4264 -23.4264 -13.9304 -13.9304 -13.4454 -13.4454 18.2032 18.2032 18.6091 18.6091 18.7376 18.7376 24.6318 24.6318 24.9773 24.9773 29.8665 29.8665 31.5742 31.5742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.3536 0.9464 ( 781 PWs) bands (ev): -51.9654 -51.9654 -23.4679 -23.4679 -14.0796 -14.0796 -13.4061 -13.4061 16.6970 16.6970 19.1591 19.1591 20.2793 20.2793 22.9171 22.9171 26.2274 26.2274 28.7105 28.7105 31.9204 31.9204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.3536-0.1670 ( 778 PWs) bands (ev): -51.9569 -51.9569 -23.4831 -23.4831 -14.0626 -14.0626 -13.4894 -13.4894 16.9454 16.9454 19.3988 19.3988 19.9796 19.9796 22.2128 22.2128 27.0999 27.0999 27.5695 27.5695 32.6030 32.6030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.3536-0.0557 ( 774 PWs) bands (ev): -51.9518 -51.9518 -23.4911 -23.4911 -14.0203 -14.0203 -13.5755 -13.5755 17.5095 17.5095 18.4417 18.4417 20.3838 20.3838 22.6872 22.6872 25.4982 25.4982 27.9012 27.9012 33.4071 33.4071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.4500 0.4454 ( 774 PWs) bands (ev): -51.9733 -51.9733 -23.4508 -23.4508 -14.0165 -14.0165 -13.4312 -13.4312 17.4021 17.4021 18.7575 18.7575 19.7900 19.7900 23.9222 23.9222 24.9646 24.9646 29.8440 29.8440 31.3015 31.3015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.4500 0.5567 ( 784 PWs) bands (ev): -51.9818 -51.9818 -23.4328 -23.4328 -13.9727 -13.9727 -13.4152 -13.4152 17.4069 17.4069 18.5915 18.5915 19.7639 19.7639 24.3843 24.3843 25.0287 25.0287 29.6585 29.6585 31.4324 31.4324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.4500 0.8907 ( 775 PWs) bands (ev): -51.9591 -51.9591 -23.4806 -23.4806 -14.0624 -14.0624 -13.4894 -13.4894 17.5434 17.5434 18.8219 18.8219 19.6124 19.6124 23.4418 23.4418 25.3131 25.3131 30.0306 30.0306 31.4160 31.4160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.4500 1.0021 ( 779 PWs) bands (ev): -51.9436 -51.9436 -23.5118 -23.5118 -14.0760 -14.0760 -13.5934 -13.5934 17.3837 17.3837 18.7239 18.7239 20.0464 20.0464 22.7285 22.7285 26.4972 26.4972 29.6355 29.6355 31.5207 31.5207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.4500-0.1113 ( 781 PWs) bands (ev): -51.9318 -51.9318 -23.5347 -23.5347 -14.0513 -14.0513 -13.7103 -13.7103 17.2775 17.2775 17.9908 17.9908 21.5945 21.5945 22.4183 22.4183 26.9579 26.9579 28.2619 28.2619 32.4543 32.4543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.4500-0.0000 ( 775 PWs) bands (ev): -51.9273 -51.9273 -23.5429 -23.5429 -14.0256 -14.0256 -13.7708 -13.7708 17.3953 17.3953 17.5511 17.5511 21.7155 21.7155 23.6717 23.6717 25.7015 25.7015 28.0365 28.0365 33.2938 33.2938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.5464 0.5010 ( 774 PWs) bands (ev): -51.9746 -51.9746 -23.4488 -23.4488 -14.0439 -14.0439 -13.3813 -13.3813 16.8308 16.8308 18.6971 18.6971 20.5551 20.5551 23.8325 23.8325 25.2284 25.2284 29.3162 29.3162 31.5153 31.5153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.5464 0.6124 ( 780 PWs) bands (ev): -51.9805 -51.9805 -23.4370 -23.4370 -14.0351 -14.0351 -13.3424 -13.3424 16.5947 16.5947 18.4549 18.4549 21.1284 21.1284 24.2724 24.2724 25.0233 25.0233 29.0376 29.0376 31.6532 31.6532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.5464 0.8351 ( 775 PWs) bands (ev): -51.9591 -51.9591 -23.4806 -23.4806 -14.0624 -14.0624 -13.4894 -13.4894 17.5434 17.5434 18.8219 18.8219 19.6124 19.6124 23.4418 23.4418 25.3131 25.3131 30.0306 30.0306 31.4160 31.4160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.5464 0.9464 ( 782 PWs) bands (ev): -51.9386 -51.9386 -23.5223 -23.5223 -14.0740 -14.0740 -13.6398 -13.6398 17.9289 17.9289 18.1250 18.1250 19.7585 19.7585 24.0501 24.0501 25.3458 25.3458 30.4074 30.4074 31.6510 31.6510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.5464 1.0577 ( 781 PWs) bands (ev): -51.9198 -51.9198 -23.5604 -23.5604 -14.0659 -14.0659 -13.7926 -13.7926 17.2080 17.2080 17.4867 17.4867 21.5700 21.5700 24.2079 24.2079 26.3421 26.3421 30.2437 30.2437 31.2348 31.2348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.5464-0.0557 ( 783 PWs) bands (ev): -51.9086 -51.9086 -23.5831 -23.5831 -14.0369 -14.0369 -13.9059 -13.9059 16.8209 16.8209 16.9958 16.9958 23.6125 23.6125 24.3529 24.3529 26.7518 26.7518 28.5151 28.5151 31.8806 31.8806 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.6428 0.5567 ( 782 PWs) bands (ev): -51.9783 -51.9783 -23.4421 -23.4421 -14.0794 -14.0794 -13.2926 -13.2926 16.1125 16.1125 18.5488 18.5488 21.7767 21.7767 23.8957 23.8957 25.2551 25.2551 28.3244 28.3244 32.2035 32.2035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.6428 0.7794 ( 781 PWs) bands (ev): -51.9654 -51.9654 -23.4679 -23.4679 -14.0796 -14.0796 -13.4061 -13.4061 16.6970 16.6970 19.1591 19.1591 20.2793 20.2793 22.9171 22.9171 26.2274 26.2274 28.7105 28.7105 31.9204 31.9204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.6428 0.8907 ( 779 PWs) bands (ev): -51.9436 -51.9436 -23.5118 -23.5118 -14.0760 -14.0760 -13.5934 -13.5934 17.3837 17.3837 18.7239 18.7239 20.0464 20.0464 22.7285 22.7285 26.4972 26.4972 29.6355 29.6355 31.5207 31.5207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.6428 1.0021 ( 781 PWs) bands (ev): -51.9198 -51.9198 -23.5604 -23.5604 -14.0659 -14.0659 -13.7926 -13.7926 17.2080 17.2080 17.4867 17.4867 21.5700 21.5700 24.2079 24.2079 26.3421 26.3421 30.2437 30.2437 31.2348 31.2348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.6428 1.1134 ( 784 PWs) bands (ev): -51.9016 -51.9016 -23.5981 -23.5981 -14.0508 -14.0508 -13.9451 -13.9451 16.6723 16.6723 16.7041 16.7041 23.8879 23.8879 26.1168 26.1168 26.2255 26.2255 29.7425 29.7425 31.4039 31.4039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.6428-0.0000 ( 772 PWs) bands (ev): -51.8948 -51.8948 -23.6122 -23.6122 -14.0300 -14.0300 -14.0153 -14.0153 16.4164 16.4164 16.4663 16.4663 25.6604 25.6604 26.2162 26.2162 26.9095 26.9095 28.6433 28.6433 30.7008 30.7009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.3214 0.0000 ( 794 PWs) bands (ev): -51.9831 -51.9831 -23.4305 -23.4305 -14.0694 -14.0694 -13.2480 -13.2480 15.8451 15.8451 18.5191 18.5191 22.1028 22.1028 24.0412 24.0412 24.9525 24.9525 27.6234 27.6234 32.8507 32.8507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.3214 0.1113 ( 784 PWs) bands (ev): -51.9760 -51.9760 -23.4446 -23.4446 -14.0681 -14.0681 -13.3145 -13.3145 16.1782 16.1782 18.8925 18.8925 21.0401 21.0401 23.3449 23.3449 25.9366 25.9366 27.5435 27.5435 32.7362 32.7362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.3214 0.2227 ( 778 PWs) bands (ev): -51.9569 -51.9569 -23.4831 -23.4831 -14.0626 -14.0626 -13.4894 -13.4894 16.9454 16.9454 19.3988 19.3988 19.9796 19.9796 22.2128 22.2128 27.0999 27.0999 27.5695 27.5695 32.6030 32.6030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.3214 0.3340 ( 781 PWs) bands (ev): -51.9318 -51.9318 -23.5347 -23.5347 -14.0513 -14.0513 -13.7103 -13.7103 17.2775 17.2775 17.9908 17.9908 21.5945 21.5945 22.4183 22.4183 26.9579 26.9579 28.2619 28.2619 32.4543 32.4543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.3214 0.4454 ( 783 PWs) bands (ev): -51.9086 -51.9086 -23.5831 -23.5831 -14.0369 -14.0369 -13.9059 -13.9059 16.8209 16.8209 16.9958 16.9958 23.6125 23.6125 24.3529 24.3529 26.7518 26.7518 28.5151 28.5151 31.8805 31.8806 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.3214 0.5567 ( 772 PWs) bands (ev): -51.8948 -51.8948 -23.6122 -23.6122 -14.0300 -14.0300 -14.0153 -14.0153 16.4164 16.4164 16.4663 16.4663 25.6604 25.6604 26.2162 26.2162 26.9095 26.9095 28.6433 28.6433 30.7008 30.7009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.2250 0.0557 ( 786 PWs) bands (ev): -51.9875 -51.9875 -23.4167 -23.4167 -14.0083 -14.0083 -13.2742 -13.2742 16.1243 16.1243 18.6778 18.6778 20.9851 20.9851 23.9065 23.9065 25.0190 25.0190 27.3507 27.3507 33.1857 33.1857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.2250 0.1670 ( 783 PWs) bands (ev): -51.9742 -51.9742 -23.4442 -23.4442 -14.0138 -14.0138 -13.3883 -13.3883 16.7255 16.7255 19.1596 19.1596 20.0310 20.0310 22.9941 22.9941 25.4763 25.4763 27.5447 27.5447 33.1421 33.1421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.2250 0.2784 ( 774 PWs) bands (ev): -51.9518 -51.9518 -23.4911 -23.4911 -14.0203 -14.0203 -13.5755 -13.5755 17.5095 17.5095 18.4417 18.4417 20.3838 20.3838 22.6872 22.6872 25.4982 25.4982 27.9012 27.9012 33.4071 33.4071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.2250 0.3897 ( 775 PWs) bands (ev): -51.9273 -51.9273 -23.5429 -23.5429 -14.0256 -14.0256 -13.7708 -13.7708 17.3953 17.3953 17.5511 17.5511 21.7155 21.7155 23.6717 23.6717 25.7015 25.7015 28.0365 28.0365 33.2938 33.2938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.2250 0.5010 ( 783 PWs) bands (ev): -51.9086 -51.9086 -23.5831 -23.5831 -14.0369 -14.0369 -13.9059 -13.9059 16.8209 16.8209 16.9958 16.9958 23.6125 23.6125 24.3529 24.3529 26.7518 26.7518 28.5151 28.5151 31.8805 31.8805 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.2250 0.6124 ( 784 PWs) bands (ev): -51.9016 -51.9016 -23.5981 -23.5981 -14.0508 -14.0508 -13.9451 -13.9451 16.6723 16.6723 16.7041 16.7041 23.8879 23.8879 26.1168 26.1168 26.2255 26.2255 29.7425 29.7425 31.4039 31.4039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.1286 0.1113 ( 777 PWs) bands (ev): -51.9901 -51.9901 -23.4072 -23.4072 -13.9389 -13.9389 -13.3299 -13.3299 16.7349 16.7349 18.8254 18.8254 19.7815 19.7815 23.5542 23.5542 24.9838 24.9838 27.4884 27.4884 33.4658 33.4658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.1286 0.2227 ( 775 PWs) bands (ev): -51.9736 -51.9736 -23.4436 -23.4436 -13.9779 -13.9779 -13.4339 -13.4339 17.2681 17.2681 18.6467 18.6467 20.0220 20.0220 22.9478 22.9478 24.8727 24.8727 27.7416 27.7416 33.3558 33.3558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.1286 0.3340 ( 774 PWs) bands (ev): -51.9518 -51.9518 -23.4911 -23.4911 -14.0203 -14.0203 -13.5755 -13.5755 17.5095 17.5095 18.4417 18.4417 20.3838 20.3838 22.6872 22.6872 25.4982 25.4982 27.9012 27.9012 33.4071 33.4071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.1286 0.4454 ( 781 PWs) bands (ev): -51.9318 -51.9318 -23.5347 -23.5347 -14.0513 -14.0513 -13.7103 -13.7103 17.2775 17.2775 17.9908 17.9908 21.5945 21.5945 22.4183 22.4183 26.9579 26.9579 28.2619 28.2619 32.4543 32.4543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.1286 0.5567 ( 781 PWs) bands (ev): -51.9198 -51.9198 -23.5604 -23.5604 -14.0659 -14.0659 -13.7926 -13.7926 17.2080 17.2080 17.4867 17.4867 21.5700 21.5700 24.2079 24.2079 26.3421 26.3421 30.2437 30.2437 31.2348 31.2348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.1286-0.0000 ( 781 PWs) bands (ev): -51.9963 -51.9963 -23.3936 -23.3936 -13.9227 -13.9227 -13.2923 -13.2923 16.5420 16.5420 18.6660 18.6660 19.8671 19.8671 24.1088 24.1088 24.8148 24.8148 27.4558 27.4558 33.8505 33.8505 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.0321 0.1670 ( 777 PWs) bands (ev): -51.9901 -51.9901 -23.4072 -23.4072 -13.9389 -13.9389 -13.3299 -13.3299 16.7349 16.7349 18.8254 18.8254 19.7815 19.7815 23.5542 23.5542 24.9838 24.9838 27.4884 27.4884 33.4658 33.4658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.0321 0.2784 ( 783 PWs) bands (ev): -51.9742 -51.9742 -23.4442 -23.4442 -14.0138 -14.0138 -13.3883 -13.3883 16.7255 16.7255 19.1596 19.1596 20.0310 20.0310 22.9941 22.9941 25.4763 25.4763 27.5447 27.5447 33.1421 33.1421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.0321 0.3897 ( 778 PWs) bands (ev): -51.9569 -51.9569 -23.4831 -23.4831 -14.0626 -14.0626 -13.4894 -13.4894 16.9454 16.9454 19.3988 19.3988 19.9796 19.9796 22.2128 22.2128 27.0999 27.0999 27.5695 27.5695 32.6030 32.6030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.0321 0.5010 ( 779 PWs) bands (ev): -51.9436 -51.9436 -23.5118 -23.5118 -14.0760 -14.0760 -13.5934 -13.5934 17.3837 17.3837 18.7239 18.7239 20.0464 20.0464 22.7285 22.7285 26.4972 26.4972 29.6355 29.6355 31.5207 31.5207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.0321 0.6124 ( 782 PWs) bands (ev): -51.9386 -51.9386 -23.5223 -23.5223 -14.0740 -14.0740 -13.6398 -13.6398 17.9289 17.9289 18.1250 18.1250 19.7585 19.7585 24.0501 24.0501 25.3458 25.3458 30.4074 30.4074 31.6510 31.6510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.0321-0.0557 ( 778 PWs) bands (ev): -51.9996 -51.9996 -23.3846 -23.3846 -13.8772 -13.8772 -13.3147 -13.3147 16.9768 16.9768 18.7624 18.7624 19.0000 19.0000 24.1182 24.1182 24.7993 24.7993 27.5791 27.5791 34.2639 34.2639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.0643 0.2227 ( 786 PWs) bands (ev): -51.9875 -51.9875 -23.4167 -23.4167 -14.0083 -14.0083 -13.2742 -13.2742 16.1243 16.1243 18.6778 18.6778 20.9851 20.9851 23.9065 23.9065 25.0190 25.0190 27.3507 27.3507 33.1857 33.1857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.0643 0.3340 ( 784 PWs) bands (ev): -51.9760 -51.9760 -23.4446 -23.4446 -14.0681 -14.0681 -13.3145 -13.3145 16.1782 16.1782 18.8925 18.8925 21.0401 21.0401 23.3449 23.3449 25.9366 25.9366 27.5435 27.5435 32.7362 32.7362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.0643 0.4454 ( 781 PWs) bands (ev): -51.9654 -51.9654 -23.4679 -23.4679 -14.0796 -14.0796 -13.4061 -13.4061 16.6970 16.6970 19.1591 19.1591 20.2793 20.2793 22.9171 22.9171 26.2274 26.2274 28.7105 28.7105 31.9204 31.9204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.0643 0.5567 ( 775 PWs) bands (ev): -51.9591 -51.9591 -23.4806 -23.4806 -14.0624 -14.0624 -13.4894 -13.4894 17.5434 17.5434 18.8219 18.8219 19.6124 19.6124 23.4418 23.4418 25.3131 25.3131 30.0306 30.0306 31.4160 31.4160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.0643-0.1113 ( 781 PWs) bands (ev): -51.9963 -51.9963 -23.3936 -23.3936 -13.9227 -13.9227 -13.2923 -13.2923 16.5420 16.5420 18.6660 18.6660 19.8671 19.8671 24.1088 24.1088 24.8148 24.8148 27.4558 27.4558 33.8505 33.8505 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.0643-0.0000 ( 778 PWs) bands (ev): -51.9996 -51.9996 -23.3846 -23.3846 -13.8772 -13.8772 -13.3147 -13.3147 16.9768 16.9768 18.7624 18.7624 19.0000 19.0000 24.1182 24.1182 24.7993 24.7993 27.5791 27.5791 34.2639 34.2639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 21.9192 ev ! total energy = -158.27553156 Ry Harris-Foulkes estimate = -158.27553156 Ry estimated scf accuracy < 4.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -16.04159448 Ry hartree contribution = 16.08402521 Ry xc contribution = -40.16333012 Ry ewald contribution = -118.15460802 Ry smearing contrib. (-TS) = -0.00002415 Ry convergence has been achieved in 6 iterations Writing output data file W.save init_run : 2.01s CPU 2.16s WALL ( 1 calls) electrons : 43.07s CPU 47.58s WALL ( 1 calls) Called by init_run: wfcinit : 1.94s CPU 2.01s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 36.42s CPU 40.27s WALL ( 7 calls) sum_band : 6.54s CPU 6.69s WALL ( 7 calls) v_of_rho : 0.02s CPU 0.01s WALL ( 7 calls) v_h : 0.00s CPU 0.00s WALL ( 7 calls) v_xc : 0.02s CPU 0.01s WALL ( 7 calls) newd : 0.08s CPU 0.09s WALL ( 7 calls) mix_rho : 0.00s CPU 0.00s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.08s WALL ( 5490 calls) cegterg : 35.56s CPU 36.74s WALL ( 2562 calls) Called by sum_band: sum_band:bec : 2.46s CPU 2.53s WALL ( 2562 calls) addusdens : 0.02s CPU 0.03s WALL ( 7 calls) Called by *egterg: h_psi : 20.16s CPU 20.75s WALL ( 8674 calls) s_psi : 0.60s CPU 0.58s WALL ( 8674 calls) g_psi : 0.03s CPU 0.02s WALL ( 5746 calls) cdiaghg : 13.84s CPU 14.43s WALL ( 7942 calls) cegterg:over : 0.93s CPU 0.84s WALL ( 5746 calls) cegterg:upda : 0.65s CPU 0.62s WALL ( 5746 calls) cegterg:last : 0.30s CPU 0.33s WALL ( 2562 calls) cdiaghg:chol : 0.78s CPU 0.82s WALL ( 7942 calls) cdiaghg:inve : 0.22s CPU 0.18s WALL ( 7942 calls) cdiaghg:para : 1.16s CPU 1.06s WALL ( 15884 calls) Called by h_psi: h_psi:vloc : 18.57s CPU 19.25s WALL ( 8674 calls) h_psi:vnl : 1.55s CPU 1.48s WALL ( 8674 calls) add_vuspsi : 0.82s CPU 0.80s WALL ( 8674 calls) General routines calbec : 0.90s CPU 0.87s WALL ( 11236 calls) fft : 0.02s CPU 0.02s WALL ( 211 calls) ffts : 0.00s CPU 0.00s WALL ( 56 calls) fftw : 21.20s CPU 21.85s WALL ( 692412 calls) interpolate : 0.00s CPU 0.01s WALL ( 56 calls) Parallel routines fft_scatter : 12.32s CPU 12.55s WALL ( 692679 calls) PWSCF : 0m50.39s CPU 1m49.22s WALL This run was terminated on: 21:19:14 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=